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5373 lines (5032 loc) · 156 KB
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ZINC03814457
3D
Structure written by MMmdl.
30 31 0 0 1 0 999 V2000
5.4230 -0.4412 0.7616 C 0 0 0 0 0 0
4.2434 0.3667 0.1880 C 0 0 0 0 0 0
4.5978 0.9630 -1.1852 C 0 0 0 0 0 0
2.9575 -0.4703 0.1074 C 0 0 0 0 0 0
2.9988 -1.6999 0.0580 O 0 0 0 0 0 0
1.6357 0.2975 0.0804 C 0 0 0 0 0 0
0.5374 -0.6063 0.0692 O 0 0 0 0 0 0
-0.7229 -0.0532 0.0310 C 0 0 0 0 0 0
-1.8848 -0.8592 -0.0106 C 0 0 0 0 0 0
-3.1098 -0.1432 -0.0466 C 0 0 0 0 0 0
-4.0854 -1.1212 -0.0831 N 0 0 0 0 0 0
-3.4330 -2.2959 -0.0687 C 0 0 0 0 0 0
-2.1041 -2.2310 -0.0241 N 0 0 0 0 0 0
-3.2721 1.2054 -0.0433 N 0 0 0 0 0 0
-2.0919 1.8123 -0.0064 C 0 0 0 0 0 0
-0.8677 1.2990 0.0350 N 0 0 0 0 0 0
-2.1448 3.1672 -0.0074 N 0 0 0 0 0 0
5.7118 -1.2538 0.0931 H 0 0 0 0 0 0
6.2974 0.1913 0.9136 H 0 0 0 0 0 0
5.1671 -0.8852 1.7247 H 0 0 0 0 0 0
4.0364 1.1881 0.8743 H 0 0 0 0 0 0
5.4832 1.5956 -1.1194 H 0 0 0 0 0 0
4.8059 0.1785 -1.9146 H 0 0 0 0 0 0
3.7887 1.5777 -1.5810 H 0 0 0 0 0 0
1.6085 0.9288 -0.8080 H 0 0 0 0 0 0
1.5821 0.9425 0.9579 H 0 0 0 0 0 0
-5.0816 -0.9900 -0.1173 H 0 0 0 0 0 0
-3.9506 -3.2459 -0.0915 H 0 0 0 0 0 0
-3.0380 3.6039 0.1519 H 0 0 0 0 0 0
-1.3036 3.6737 0.2145 H 0 0 0 0 0 0
1 2 1 0 0 0
1 18 1 0 0 0
1 19 1 0 0 0
1 20 1 0 0 0
2 3 1 0 0 0
2 4 1 0 0 0
2 21 1 0 0 0
3 22 1 0 0 0
3 23 1 0 0 0
3 24 1 0 0 0
4 5 2 0 0 0
4 6 1 0 0 0
6 7 1 0 0 0
6 25 1 0 0 0
6 26 1 0 0 0
7 8 1 0 0 0
8 16 2 0 0 0
8 9 1 0 0 0
9 13 1 0 0 0
9 10 2 0 0 0
10 11 1 0 0 0
10 14 1 0 0 0
11 12 1 0 0 0
11 27 1 0 0 0
12 13 2 0 0 0
12 28 1 0 0 0
14 15 2 0 0 0
15 16 1 0 0 0
15 17 1 0 0 0
17 29 1 0 0 0
17 30 1 0 0 0
M END
> <id>
ZINC03814457
> <Cluster>
1
> <MODEL.SOURCE>
CORINA 3.44 0027 09.01.2008
> <MODEL.CCRATIO>
1
> <r_mmffld_Potential_Energy-OPLS_2005>
-78.6454
> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000213629
> <b_mmffld_Minimization_Converged-OPLS_2005>
1
$$$$
ZINC03814459
3D
Structure written by MMmdl.
30 32 0 0 1 0 999 V2000
3.2069 2.4332 0.1683 C 0 0 0 0 0 0
3.9680 1.3361 0.0191 N 0 0 0 0 0 0
3.0936 0.2661 -0.0051 C 0 0 0 0 0 0
1.8080 0.8502 0.1384 C 0 0 0 0 0 0
1.8933 2.2332 0.2504 N 0 0 0 0 0 0
0.7321 -0.0685 0.1386 C 0 0 0 0 0 0
1.0086 -1.3940 0.0148 N 0 0 0 0 0 0
2.2734 -1.7772 -0.1068 C 0 0 0 0 0 0
3.3866 -1.0536 -0.1367 N 0 0 0 0 0 0
2.4572 -3.1158 -0.2204 N 0 0 0 0 0 0
-0.5735 0.3558 0.2686 O 0 0 0 0 0 0
-1.5971 -0.6310 0.2422 C 0 0 0 0 0 0
-2.9575 0.0650 0.3723 C 0 0 2 0 0 0
-4.1165 -0.8888 0.6548 C 0 0 0 0 0 0
-5.3322 -0.1496 0.1130 C 0 0 0 0 0 0
-4.7364 0.9594 -0.7584 C 0 0 0 0 0 0
-3.3578 0.6367 -0.8635 O 0 0 0 0 0 0
3.6300 3.4278 0.2204 H 0 0 0 0 0 0
4.9699 1.3070 -0.0571 H 0 0 0 0 0 0
3.3600 -3.4373 -0.5285 H 0 0 0 0 0 0
1.6460 -3.6786 -0.4180 H 0 0 0 0 0 0
-1.4556 -1.3123 1.0829 H 0 0 0 0 0 0
-1.5595 -1.2189 -0.6765 H 0 0 0 0 0 0
-2.9193 0.8386 1.1419 H 0 0 0 0 0 0
-4.2043 -1.1389 1.7124 H 0 0 0 0 0 0
-3.9777 -1.8177 0.0998 H 0 0 0 0 0 0
-5.9676 -0.8188 -0.4679 H 0 0 0 0 0 0
-5.9361 0.2761 0.9151 H 0 0 0 0 0 0
-5.2028 1.0183 -1.7422 H 0 0 0 0 0 0
-4.8426 1.9307 -0.2727 H 0 0 0 0 0 0
1 5 2 0 0 0
1 2 1 0 0 0
1 18 1 0 0 0
2 3 1 0 0 0
2 19 1 0 0 0
3 9 2 0 0 0
3 4 1 0 0 0
4 5 1 0 0 0
4 6 2 0 0 0
6 7 1 0 0 0
6 11 1 0 0 0
7 8 2 0 0 0
8 9 1 0 0 0
8 10 1 0 0 0
10 20 1 0 0 0
10 21 1 0 0 0
11 12 1 0 0 0
12 13 1 0 0 0
12 22 1 0 0 0
12 23 1 0 0 0
13 17 1 0 0 0
13 14 1 0 0 0
13 24 1 0 0 0
14 15 1 0 0 0
14 25 1 0 0 0
14 26 1 0 0 0
15 16 1 0 0 0
15 27 1 0 0 0
15 28 1 0 0 0
16 17 1 0 0 0
16 29 1 0 0 0
16 30 1 0 0 0
M END
> <id>
ZINC03814459
> <Cluster>
2
> <MODEL.SOURCE>
CORINA 3.44 0027 09.01.2008
> <MODEL.CCRATIO>
1
> <s_st_Chirality_1>
13_S_17_12_14_24
> <r_mmffld_Potential_Energy-OPLS_2005>
-67.4705
> <r_mmffld_RMS_Derivative-OPLS_2005>
9.48919e-05
> <b_mmffld_Minimization_Converged-OPLS_2005>
1
$$$$
ZINC03814460
3D
Structure written by MMmdl.
30 32 0 0 1 0 999 V2000
3.3194 -2.5066 0.0843 C 0 0 0 0 0 0
4.1145 -1.4610 -0.1995 N 0 0 0 0 0 0
3.3024 -0.3435 -0.1656 C 0 0 0 0 0 0
2.0148 -0.8475 0.1540 C 0 0 0 0 0 0
2.0369 -2.2280 0.3112 N 0 0 0 0 0 0
0.9970 0.1295 0.2432 C 0 0 0 0 0 0
1.3206 1.4309 0.0252 N 0 0 0 0 0 0
2.5804 1.7382 -0.2609 C 0 0 0 0 0 0
3.6434 0.9522 -0.3882 N 0 0 0 0 0 0
2.8175 3.0587 -0.4559 N 0 0 0 0 0 0
-0.3031 -0.2181 0.5456 O 0 0 0 0 0 0
-1.2774 0.8172 0.5722 C 0 0 0 0 0 0
-2.6317 0.1830 0.9135 C 0 0 1 0 0 0
-3.8036 1.1841 0.9337 C 0 0 0 0 0 0
-4.9476 0.5099 0.1612 C 0 0 0 0 0 0
-4.2606 -0.6554 -0.5236 C 0 0 0 0 0 0
-4.7986 -1.3641 -1.3655 O 0 0 0 0 0 0
-3.0155 -0.7920 -0.0881 N 0 0 0 0 0 0
3.6926 -3.5215 0.1277 H 0 0 0 0 0 0
5.1005 -1.4934 -0.3946 H 0 0 0 0 0 0
2.0224 3.6654 -0.5719 H 0 0 0 0 0 0
3.6977 3.3217 -0.8681 H 0 0 0 0 0 0
-1.0170 1.5627 1.3256 H 0 0 0 0 0 0
-1.3252 1.3193 -0.3962 H 0 0 0 0 0 0
-2.5677 -0.3307 1.8744 H 0 0 0 0 0 0
-4.0962 1.4367 1.9533 H 0 0 0 0 0 0
-3.5279 2.1149 0.4357 H 0 0 0 0 0 0
-5.4105 1.1759 -0.5673 H 0 0 0 0 0 0
-5.7190 0.1278 0.8301 H 0 0 0 0 0 0
-2.3825 -1.5024 -0.4255 H 0 0 0 0 0 0
1 5 2 0 0 0
1 2 1 0 0 0
1 19 1 0 0 0
2 3 1 0 0 0
2 20 1 0 0 0
3 9 2 0 0 0
3 4 1 0 0 0
4 5 1 0 0 0
4 6 2 0 0 0
6 7 1 0 0 0
6 11 1 0 0 0
7 8 2 0 0 0
8 9 1 0 0 0
8 10 1 0 0 0
10 21 1 0 0 0
10 22 1 0 0 0
11 12 1 0 0 0
12 13 1 0 0 0
12 23 1 0 0 0
12 24 1 0 0 0
13 18 1 0 0 0
13 14 1 0 0 0
13 25 1 0 0 0
14 15 1 0 0 0
14 26 1 0 0 0
14 27 1 0 0 0
15 16 1 0 0 0
15 28 1 0 0 0
15 29 1 0 0 0
16 17 2 0 0 0
16 18 1 0 0 0
18 30 1 0 0 0
M END
> <id>
ZINC03814460
> <Cluster>
2
> <MODEL.SOURCE>
CORINA 3.44 0027 09.01.2008
> <MODEL.CCRATIO>
1
> <s_st_Chirality_1>
13_R_18_12_14_25
> <r_mmffld_Potential_Energy-OPLS_2005>
-89.4303
> <r_mmffld_RMS_Derivative-OPLS_2005>
5.17485e-05
> <b_mmffld_Minimization_Converged-OPLS_2005>
1
$$$$
ZINC00023543
3D
Structure written by MMmdl.
35 37 0 0 1 0 999 V2000
3.4176 2.4901 -0.1677 C 0 0 0 0 0 0
4.2194 1.4232 -0.0125 N 0 0 0 0 0 0
3.3861 0.3210 0.0175 C 0 0 0 0 0 0
2.0796 0.8557 -0.1302 C 0 0 0 0 0 0
2.1121 2.2406 -0.2464 N 0 0 0 0 0 0
1.0394 -0.1027 -0.1276 C 0 0 0 0 0 0
1.3640 -1.4153 0.0114 N 0 0 0 0 0 0
2.6422 -1.7506 0.1351 C 0 0 0 0 0 0
3.7278 -0.9858 0.1590 N 0 0 0 0 0 0
2.8754 -3.0804 0.2610 N 0 0 0 0 0 0
-0.2817 0.2733 -0.2613 O 0 0 0 0 0 0
-1.2715 -0.7482 -0.2401 C 0 0 0 0 0 0
-2.6608 -0.1052 -0.3894 C 0 0 0 0 0 0
-2.9869 0.8301 0.7938 C 0 0 0 0 0 0
-4.3813 1.4627 0.6518 C 0 0 0 0 0 0
-5.4676 0.3876 0.4955 C 0 0 0 0 0 0
-5.1545 -0.5453 -0.6843 C 0 0 0 0 0 0
-3.7597 -1.1767 -0.5397 C 0 0 0 0 0 0
3.8033 3.4995 -0.2259 H 0 0 0 0 0 0
5.2219 1.4320 0.0622 H 0 0 0 0 0 0
3.7926 -3.3723 0.5557 H 0 0 0 0 0 0
2.0863 -3.6784 0.4440 H 0 0 0 0 0 0
-1.0955 -1.4435 -1.0628 H 0 0 0 0 0 0
-1.2173 -1.3147 0.6913 H 0 0 0 0 0 0
-2.6493 0.4926 -1.3022 H 0 0 0 0 0 0
-2.9318 0.2736 1.7302 H 0 0 0 0 0 0
-2.2363 1.6189 0.8630 H 0 0 0 0 0 0
-4.3943 2.1262 -0.2141 H 0 0 0 0 0 0
-4.5964 2.0865 1.5201 H 0 0 0 0 0 0
-6.4404 0.8590 0.3505 H 0 0 0 0 0 0
-5.5414 -0.1952 1.4148 H 0 0 0 0 0 0
-5.2073 0.0155 -1.6186 H 0 0 0 0 0 0
-5.9119 -1.3272 -0.7514 H 0 0 0 0 0 0
-3.5523 -1.8037 -1.4078 H 0 0 0 0 0 0
-3.7487 -1.8394 0.3269 H 0 0 0 0 0 0
1 5 2 0 0 0
1 2 1 0 0 0
1 19 1 0 0 0
2 3 1 0 0 0
2 20 1 0 0 0
3 9 2 0 0 0
3 4 1 0 0 0
4 5 1 0 0 0
4 6 2 0 0 0
6 7 1 0 0 0
6 11 1 0 0 0
7 8 2 0 0 0
8 9 1 0 0 0
8 10 1 0 0 0
10 21 1 0 0 0
10 22 1 0 0 0
11 12 1 0 0 0
12 13 1 0 0 0
12 23 1 0 0 0
12 24 1 0 0 0
13 18 1 0 0 0
13 14 1 0 0 0
13 25 1 0 0 0
14 15 1 0 0 0
14 26 1 0 0 0
14 27 1 0 0 0
15 16 1 0 0 0
15 28 1 0 0 0
15 29 1 0 0 0
16 17 1 0 0 0
16 30 1 0 0 0
16 31 1 0 0 0
17 18 1 0 0 0
17 32 1 0 0 0
17 33 1 0 0 0
18 34 1 0 0 0
18 35 1 0 0 0
M END
> <id>
ZINC00023543
> <Cluster>
3
> <MODEL.SOURCE>
CORINA 3.44 0027 09.01.2008
> <MODEL.CCRATIO>
1
> <r_mmffld_Potential_Energy-OPLS_2005>
-70.2463
> <r_mmffld_RMS_Derivative-OPLS_2005>
6.35949e-05
> <b_mmffld_Minimization_Converged-OPLS_2005>
1
$$$$
ZINC03814458
3D
Structure written by MMmdl.
33 35 0 0 1 0 999 V2000
-3.3613 -2.4981 -0.1524 C 0 0 0 0 0 0
-4.1672 -1.4319 -0.0142 N 0 0 0 0 0 0
-3.3369 -0.3275 0.0144 C 0 0 0 0 0 0
-2.0277 -0.8600 -0.1160 C 0 0 0 0 0 0
-2.0557 -2.2460 -0.2205 N 0 0 0 0 0 0
-0.9899 0.1011 -0.1117 C 0 0 0 0 0 0
-1.3193 1.4140 0.0130 N 0 0 0 0 0 0
-2.5995 1.7470 0.1215 C 0 0 0 0 0 0
-3.6833 0.9796 0.1414 N 0 0 0 0 0 0
-2.8371 3.0772 0.2339 N 0 0 0 0 0 0
0.3334 -0.2726 -0.2296 O 0 0 0 0 0 0
1.3203 0.7517 -0.2067 C 0 0 0 0 0 0
2.7113 0.1095 -0.3385 C 0 0 1 0 0 0
3.8196 1.1721 -0.4643 C 0 0 0 0 0 0
5.2017 0.5342 -0.7016 C 0 0 0 0 0 0
5.4426 -0.6648 0.1970 C 0 0 0 0 0 0
4.4658 -1.2787 0.8857 C 0 0 0 0 0 0
3.0106 -0.8474 0.8374 C 0 0 0 0 0 0
-3.7439 -3.5089 -0.2059 H 0 0 0 0 0 0
-5.1703 -1.4425 0.0507 H 0 0 0 0 0 0
-2.0511 3.6786 0.4192 H 0 0 0 0 0 0
-3.7577 3.3692 0.5176 H 0 0 0 0 0 0
1.2565 1.3242 0.7204 H 0 0 0 0 0 0
1.1512 1.4415 -1.0355 H 0 0 0 0 0 0
2.7159 -0.4764 -1.2591 H 0 0 0 0 0 0
3.5943 1.8653 -1.2757 H 0 0 0 0 0 0
3.8483 1.7686 0.4487 H 0 0 0 0 0 0
5.2922 0.2036 -1.7369 H 0 0 0 0 0 0
5.9856 1.2737 -0.5351 H 0 0 0 0 0 0
6.4576 -1.0308 0.2606 H 0 0 0 0 0 0
4.7020 -2.1203 1.5212 H 0 0 0 0 0 0
2.7686 -0.3729 1.7890 H 0 0 0 0 0 0
2.3797 -1.7340 0.7596 H 0 0 0 0 0 0
1 5 2 0 0 0
1 2 1 0 0 0
1 19 1 0 0 0
2 3 1 0 0 0
2 20 1 0 0 0
3 9 2 0 0 0
3 4 1 0 0 0
4 5 1 0 0 0
4 6 2 0 0 0
6 7 1 0 0 0
6 11 1 0 0 0
7 8 2 0 0 0
8 9 1 0 0 0
8 10 1 0 0 0
10 21 1 0 0 0
10 22 1 0 0 0
11 12 1 0 0 0
12 13 1 0 0 0
12 23 1 0 0 0
12 24 1 0 0 0
13 18 1 0 0 0
13 14 1 0 0 0
13 25 1 0 0 0
14 15 1 0 0 0
14 26 1 0 0 0
14 27 1 0 0 0
15 16 1 0 0 0
15 28 1 0 0 0
15 29 1 0 0 0
16 17 2 0 0 0
16 30 1 0 0 0
17 18 1 0 0 0
17 31 1 0 0 0
18 32 1 0 0 0
18 33 1 0 0 0
M END
> <id>
ZINC03814458
> <Cluster>
3
> <MODEL.SOURCE>
CORINA 3.44 0027 09.01.2008
> <MODEL.CCRATIO>
1
> <s_st_Chirality_1>
13_S_12_18_14_25
> <r_mmffld_Potential_Energy-OPLS_2005>
-72.9091
> <r_mmffld_RMS_Derivative-OPLS_2005>
6.51479e-05
> <b_mmffld_Minimization_Converged-OPLS_2005>
1
$$$$
ZINC01641925
3D
Structure written by MMmdl.
40 42 0 0 1 0 999 V2000
3.9330 3.4393 -0.0359 C 0 0 0 0 0 0
2.5640 2.9665 -0.0167 N 0 0 0 0 0 0
1.4133 3.7240 0.0347 C 0 0 0 0 0 0
0.2970 3.0436 0.0401 N 0 0 0 0 0 0
0.7198 1.7207 -0.0120 C 0 0 0 0 0 0
2.1374 1.6517 -0.0492 C 0 0 0 0 0 0
2.8955 0.5216 -0.1046 N 0 0 0 0 0 0
2.1309 -0.5674 -0.1198 C 0 0 0 0 0 0
0.7974 -0.6560 -0.0898 N 0 0 0 0 0 0
0.0519 0.4735 -0.0352 C 0 0 0 0 0 0
-1.2901 0.3971 -0.0039 N 0 0 0 0 0 0
-2.0610 -0.8309 -0.0042 C 0 0 0 0 0 0
-3.5500 -0.5616 -0.0009 C 0 0 0 0 0 0
-4.3168 -0.8193 1.1539 C 0 0 0 0 0 0
-5.7003 -0.5538 1.1562 C 0 0 0 0 0 0
-6.3193 -0.0281 0.0052 C 0 0 0 0 0 0
-5.5543 0.2331 -1.1483 C 0 0 0 0 0 0
-4.1709 -0.0321 -1.1509 C 0 0 0 0 0 0
2.8269 -1.7443 -0.1746 N 0 0 0 0 0 0
2.3177 -3.0815 0.0593 C 0 0 0 0 0 0
3.3671 -4.1111 -0.3660 C 0 0 0 0 0 0
4.5619 -3.8638 0.3534 O 0 0 0 0 0 0
4.3627 3.2685 -1.0233 H 0 0 0 0 0 0
3.9743 4.5033 0.1971 H 0 0 0 0 0 0
4.5188 2.8897 0.7019 H 0 0 0 0 0 0
1.4256 4.8052 0.0682 H 0 0 0 0 0 0
-1.8441 1.2397 0.0580 H 0 0 0 0 0 0
-1.8041 -1.4194 -0.8863 H 0 0 0 0 0 0
-1.7849 -1.4301 0.8648 H 0 0 0 0 0 0
-3.8468 -1.2191 2.0410 H 0 0 0 0 0 0
-6.2865 -0.7530 2.0415 H 0 0 0 0 0 0
-7.3804 0.1747 0.0074 H 0 0 0 0 0 0
-6.0286 0.6362 -2.0314 H 0 0 0 0 0 0
-3.5860 0.1690 -2.0372 H 0 0 0 0 0 0
3.8307 -1.6693 -0.0739 H 0 0 0 0 0 0
2.0749 -3.1912 1.1170 H 0 0 0 0 0 0
1.3940 -3.2297 -0.5020 H 0 0 0 0 0 0
3.0129 -5.1220 -0.1591 H 0 0 0 0 0 0
3.5595 -4.0452 -1.4382 H 0 0 0 0 0 0
5.2159 -4.4884 0.0793 H 0 0 0 0 0 0
1 2 1 0 0 0
1 23 1 0 0 0
1 24 1 0 0 0
1 25 1 0 0 0
2 6 1 0 0 0
2 3 1 0 0 0
3 4 2 0 0 0
3 26 1 0 0 0
4 5 1 0 0 0
5 10 2 0 0 0
5 6 1 0 0 0
6 7 2 0 0 0
7 8 1 0 0 0
8 9 2 0 0 0
8 19 1 0 0 0
9 10 1 0 0 0
10 11 1 0 0 0
11 12 1 0 0 0
11 27 1 0 0 0
12 13 1 0 0 0
12 28 1 0 0 0
12 29 1 0 0 0
13 18 2 0 0 0
13 14 1 0 0 0
14 15 2 0 0 0
14 30 1 0 0 0
15 16 1 0 0 0
15 31 1 0 0 0
16 17 2 0 0 0
16 32 1 0 0 0
17 18 1 0 0 0
17 33 1 0 0 0
18 34 1 0 0 0
19 20 1 0 0 0
19 35 1 0 0 0
20 21 1 0 0 0
20 36 1 0 0 0
20 37 1 0 0 0
21 22 1 0 0 0
21 38 1 0 0 0
21 39 1 0 0 0
22 40 1 0 0 0
M END
> <id>
ZINC01641925
> <Cluster>
3
> <MODEL.SOURCE>
CORINA 3.44 0027 09.01.2008
> <MODEL.CCRATIO>
1
> <r_mmffld_Potential_Energy-OPLS_2005>
-42.2404
> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000120409
> <b_mmffld_Minimization_Converged-OPLS_2005>
1
$$$$
ZINC01649340
3D
Structure written by MMmdl.
52 54 0 0 1 0 999 V2000
-1.5341 4.5270 2.3801 C 0 0 0 0 0 0
-1.5780 4.7060 0.8558 C 0 0 0 0 0 0
-1.0168 3.4922 0.0913 C 0 0 2 0 0 0
-0.9120 3.7418 -1.4222 C 0 0 0 0 0 0
-2.2045 3.9814 -1.9526 O 0 0 0 0 0 0
-1.8270 2.3081 0.3247 N 0 0 0 0 0 0
-1.4266 1.0022 0.2139 C 0 0 0 0 0 0
-0.1111 0.7644 0.2194 N 0 0 0 0 0 0
0.3408 -0.5076 0.1165 C 0 0 0 0 0 0
-0.6061 -1.5525 0.0004 C 0 0 0 0 0 0
-1.9668 -1.1456 0.0045 C 0 0 0 0 0 0
-2.4281 0.1329 0.1077 N 0 0 0 0 0 0
-2.6966 -2.3179 -0.1187 N 0 0 0 0 0 0
-1.7530 -3.3228 -0.1860 C 0 0 0 0 0 0
-0.5072 -2.9322 -0.1227 N 0 0 0 0 0 0
-4.1446 -2.4607 -0.1654 C 0 0 0 0 0 0
-4.5980 -3.0563 -1.5071 C 0 0 0 0 0 0
-4.6575 -3.2788 1.0296 C 0 0 0 0 0 0
1.6618 -0.7571 0.1235 N 0 0 0 0 0 0
2.7036 0.2401 0.2759 C 0 0 0 0 0 0
4.0867 -0.3686 0.1957 C 0 0 0 0 0 0
4.9237 -0.3845 1.3302 C 0 0 0 0 0 0
6.2060 -0.9626 1.2535 C 0 0 0 0 0 0
6.6537 -1.5274 0.0433 C 0 0 0 0 0 0
5.8185 -1.5144 -1.0908 C 0 0 0 0 0 0
4.5362 -0.9366 -1.0145 C 0 0 0 0 0 0
-0.5163 4.3450 2.7252 H 0 0 0 0 0 0
-1.9075 5.4159 2.8881 H 0 0 0 0 0 0
-2.1474 3.6825 2.6959 H 0 0 0 0 0 0
-1.0013 5.5927 0.5908 H 0 0 0 0 0 0
-2.6025 4.9091 0.5408 H 0 0 0 0 0 0
-0.0109 3.3021 0.4689 H 0 0 0 0 0 0
-0.2683 4.5985 -1.6265 H 0 0 0 0 0 0
-0.4637 2.8808 -1.9210 H 0 0 0 0 0 0
-2.1469 3.9814 -2.8951 H 0 0 0 0 0 0
-2.8062 2.4481 0.1253 H 0 0 0 0 0 0
-2.0235 -4.3650 -0.2850 H 0 0 0 0 0 0
-4.5731 -1.4596 -0.0875 H 0 0 0 0 0 0
-4.2288 -4.0721 -1.6485 H 0 0 0 0 0 0
-5.6862 -3.0891 -1.5706 H 0 0 0 0 0 0
-4.2424 -2.4515 -2.3424 H 0 0 0 0 0 0
-4.2908 -4.3051 1.0094 H 0 0 0 0 0 0
-4.3436 -2.8299 1.9730 H 0 0 0 0 0 0
-5.7473 -3.3180 1.0359 H 0 0 0 0 0 0
1.9968 -1.7095 0.0807 H 0 0 0 0 0 0
2.5995 0.9949 -0.5051 H 0 0 0 0 0 0
2.5723 0.7540 1.2295 H 0 0 0 0 0 0
4.5852 0.0444 2.2626 H 0 0 0 0 0 0
6.8461 -0.9731 2.1239 H 0 0 0 0 0 0
7.6375 -1.9700 -0.0149 H 0 0 0 0 0 0
6.1618 -1.9469 -2.0194 H 0 0 0 0 0 0
3.8980 -0.9270 -1.8866 H 0 0 0 0 0 0
1 2 1 0 0 0
1 27 1 0 0 0
1 28 1 0 0 0
1 29 1 0 0 0
2 3 1 0 0 0
2 30 1 0 0 0
2 31 1 0 0 0
3 4 1 0 0 0
3 6 1 0 0 0
3 32 1 0 0 0
4 5 1 0 0 0
4 33 1 0 0 0
4 34 1 0 0 0
5 35 1 0 0 0
6 7 1 0 0 0
6 36 1 0 0 0
7 12 2 0 0 0
7 8 1 0 0 0
8 9 2 0 0 0
9 10 1 0 0 0
9 19 1 0 0 0
10 15 1 0 0 0
10 11 2 0 0 0
11 12 1 0 0 0
11 13 1 0 0 0
13 14 1 0 0 0
13 16 1 0 0 0
14 15 2 0 0 0
14 37 1 0 0 0
16 17 1 0 0 0
16 18 1 0 0 0
16 38 1 0 0 0
17 39 1 0 0 0
17 40 1 0 0 0
17 41 1 0 0 0
18 42 1 0 0 0
18 43 1 0 0 0
18 44 1 0 0 0
19 20 1 0 0 0
19 45 1 0 0 0
20 21 1 0 0 0
20 46 1 0 0 0
20 47 1 0 0 0
21 26 2 0 0 0
21 22 1 0 0 0
22 23 2 0 0 0
22 48 1 0 0 0
23 24 1 0 0 0
23 49 1 0 0 0
24 25 2 0 0 0
24 50 1 0 0 0
25 26 1 0 0 0
25 51 1 0 0 0
26 52 1 0 0 0
M END
> <id>
ZINC01649340
> <Cluster>
3
> <MODEL.SOURCE>
CORINA 3.44 0027 09.01.2008
> <MODEL.CCRATIO>
1
> <s_st_Chirality_1>
3_R_6_4_2_32
> <r_mmffld_Potential_Energy-OPLS_2005>
-33.4734
> <r_mmffld_RMS_Derivative-OPLS_2005>
7.14544e-05
> <b_mmffld_Minimization_Converged-OPLS_2005>
1
$$$$
ZINC01487345
3D
Structure written by MMmdl.
57 59 0 0 1 0 999 V2000
-4.3816 3.9173 1.5082 C 0 0 0 0 0 0
-4.0548 3.1862 0.1970 C 0 0 0 0 0 0
-4.4070 4.0318 -1.0364 C 0 0 0 0 0 0
-2.6607 2.7684 0.1638 N 0 0 0 0 0 0
-1.5423 3.5765 0.1969 C 0 0 0 0 0 0
-0.3946 2.9524 0.1544 N 0 0 0 0 0 0
-0.7566 1.6134 0.0871 C 0 0 0 0 0 0
-2.1681 1.4747 0.0914 C 0 0 0 0 0 0
-2.8646 0.3066 0.0350 N 0 0 0 0 0 0
-2.0576 -0.7584 -0.0268 C 0 0 0 0 0 0
-0.7180 -0.7602 -0.0380 N 0 0 0 0 0 0
-0.0301 0.4032 0.0173 C 0 0 0 0 0 0
1.3141 0.3924 0.0064 N 0 0 0 0 0 0
2.1434 -0.7936 -0.0877 C 0 0 0 0 0 0
3.6187 -0.4612 -0.0294 C 0 0 0 0 0 0
4.4459 -0.6919 -1.1459 C 0 0 0 0 0 0
5.8168 -0.3713 -1.0920 C 0 0 0 0 0 0
6.3779 0.1873 0.0838 C 0 0 0 0 0 0
5.5401 0.4150 1.1936 C 0 0 0 0 0 0
4.1698 0.0950 1.1416 C 0 0 0 0 0 0
7.7046 0.5309 0.2239 O 0 0 0 0 0 0
8.5751 0.3009 -0.8740 C 0 0 0 0 0 0
-2.6787 -2.0020 -0.0858 N 0 0 0 0 0 0
-1.9441 -3.2649 -0.1710 C 0 0 0 0 0 0
-1.3896 -3.7004 1.1942 C 0 0 0 0 0 0
-2.4192 -4.2803 1.9723 O 0 0 0 0 0 0
-4.1315 -2.1777 -0.0679 C 0 0 0 0 0 0
-4.7611 -1.8940 -1.4403 C 0 0 0 0 0 0
-4.5724 -3.0030 -2.2987 O 0 0 0 0 0 0
-5.4434 4.1591 1.5653 H 0 0 0 0 0 0
-4.1436 3.2948 2.3718 H 0 0 0 0 0 0
-3.8257 4.8500 1.6052 H 0 0 0 0 0 0
-4.6663 2.2825 0.1630 H 0 0 0 0 0 0
-4.1879 3.4894 -1.9571 H 0 0 0 0 0 0
-5.4691 4.2783 -1.0495 H 0 0 0 0 0 0
-3.8508 4.9690 -1.0605 H 0 0 0 0 0 0
-1.6078 4.6544 0.2542 H 0 0 0 0 0 0
1.8264 1.2635 0.0221 H 0 0 0 0 0 0
1.8981 -1.4723 0.7306 H 0 0 0 0 0 0
1.9119 -1.3210 -1.0144 H 0 0 0 0 0 0
4.0325 -1.1144 -2.0503 H 0 0 0 0 0 0
6.4166 -0.5634 -1.9680 H 0 0 0 0 0 0
5.9572 0.8394 2.0951 H 0 0 0 0 0 0
3.5440 0.2751 2.0039 H 0 0 0 0 0 0
8.6195 -0.7580 -1.1324 H 0 0 0 0 0 0
8.2718 0.8754 -1.7502 H 0 0 0 0 0 0
9.5832 0.6168 -0.6059 H 0 0 0 0 0 0
-2.5639 -4.0530 -0.6016 H 0 0 0 0 0 0
-1.1195 -3.1358 -0.8729 H 0 0 0 0 0 0
-0.6099 -4.4491 1.0500 H 0 0 0 0 0 0
-0.9335 -2.8648 1.7265 H 0 0 0 0 0 0
-2.1061 -4.3839 2.8568 H 0 0 0 0 0 0
-4.4036 -3.1757 0.2794 H 0 0 0 0 0 0
-4.5509 -1.4947 0.6716 H 0 0 0 0 0 0
-5.8332 -1.7325 -1.3240 H 0 0 0 0 0 0
-4.3501 -0.9892 -1.8897 H 0 0 0 0 0 0
-4.8099 -2.7481 -3.1760 H 0 0 0 0 0 0
1 2 1 0 0 0
1 30 1 0 0 0
1 31 1 0 0 0
1 32 1 0 0 0
2 3 1 0 0 0
2 4 1 0 0 0
2 33 1 0 0 0
3 34 1 0 0 0
3 35 1 0 0 0
3 36 1 0 0 0
4 8 1 0 0 0
4 5 1 0 0 0
5 6 2 0 0 0
5 37 1 0 0 0
6 7 1 0 0 0
7 12 2 0 0 0
7 8 1 0 0 0
8 9 2 0 0 0
9 10 1 0 0 0
10 11 2 0 0 0
10 23 1 0 0 0
11 12 1 0 0 0
12 13 1 0 0 0
13 14 1 0 0 0
13 38 1 0 0 0
14 15 1 0 0 0
14 39 1 0 0 0
14 40 1 0 0 0
15 20 2 0 0 0
15 16 1 0 0 0
16 17 2 0 0 0
16 41 1 0 0 0
17 18 1 0 0 0
17 42 1 0 0 0
18 19 2 0 0 0
18 21 1 0 0 0
19 20 1 0 0 0
19 43 1 0 0 0
20 44 1 0 0 0
21 22 1 0 0 0
22 45 1 0 0 0
22 46 1 0 0 0
22 47 1 0 0 0
23 24 1 0 0 0
23 27 1 0 0 0
24 25 1 0 0 0
24 48 1 0 0 0
24 49 1 0 0 0
25 26 1 0 0 0
25 50 1 0 0 0
25 51 1 0 0 0
26 52 1 0 0 0
27 28 1 0 0 0
27 53 1 0 0 0
27 54 1 0 0 0
28 29 1 0 0 0
28 55 1 0 0 0
28 56 1 0 0 0
29 57 1 0 0 0
M END
> <id>
ZINC01487345
> <Cluster>
3
> <MODEL.SOURCE>
CORINA 3.44 0027 09.01.2008
> <MODEL.CCRATIO>
1
> <r_mmffld_Potential_Energy-OPLS_2005>
-23.1357
> <r_mmffld_RMS_Derivative-OPLS_2005>
8.18592e-05
> <b_mmffld_Minimization_Converged-OPLS_2005>
1
$$$$
ZINC03814479
3D
Structure written by MMmdl.
35 36 0 0 1 0 999 V2000
-5.4578 -0.3830 -0.4997 C 0 0 0 0 0 0
-5.1572 0.5631 0.6729 C 0 0 0 0 0 0
-3.7716 1.2128 0.5228 C 0 0 0 0 0 0
-2.6579 0.1556 0.3800 C 0 0 0 0 0 0
-2.9714 -0.7924 -0.7966 C 0 0 0 0 0 0
-4.3565 -1.4437 -0.6490 C 0 0 0 0 0 0
-1.2780 0.8173 0.2258 C 0 0 0 0 0 0
-0.2729 -0.1908 0.2522 O 0 0 0 0 0 0
1.0465 0.1950 0.1150 C 0 0 0 0 0 0
2.0599 -0.7815 0.1274 C 0 0 0 0 0 0
3.3787 -0.2943 -0.0212 C 0 0 0 0 0 0
3.6372 1.0140 -0.1583 N 0 0 0 0 0 0
2.5958 1.8254 -0.1473 C 0 0 0 0 0 0
1.3227 1.5100 -0.0281 N 0 0 0 0 0 0
2.8676 3.1483 -0.2829 N 0 0 0 0 0 0
4.4709 -1.0649 -0.0437 N 0 0 0 0 0 0
1.6556 -2.1634 0.2889 N 0 0 0 0 0 0
2.5426 -2.9908 0.3112 O 0 0 0 0 0 0
-6.4237 -0.8671 -0.3502 H 0 0 0 0 0 0
-5.5410 0.1918 -1.4232 H 0 0 0 0 0 0
-5.2025 0.0090 1.6115 H 0 0 0 0 0 0
-5.9256 1.3348 0.7341 H 0 0 0 0 0 0
-3.5732 1.8495 1.3860 H 0 0 0 0 0 0
-3.7707 1.8692 -0.3487 H 0 0 0 0 0 0
-2.6394 -0.4351 1.2974 H 0 0 0 0 0 0
-2.9264 -0.2412 -1.7369 H 0 0 0 0 0 0
-2.2107 -1.5715 -0.8627 H 0 0 0 0 0 0
-4.3604 -2.1014 0.2215 H 0 0 0 0 0 0
-4.5639 -2.0764 -1.5128 H 0 0 0 0 0 0
-1.1115 1.5201 1.0441 H 0 0 0 0 0 0
-1.2328 1.3789 -0.7091 H 0 0 0 0 0 0
2.0968 3.7502 -0.5178 H 0 0 0 0 0 0
3.7895 3.3893 -0.6062 H 0 0 0 0 0 0
4.3952 -2.0553 0.1392 H 0 0 0 0 0 0
5.3861 -0.6448 -0.0478 H 0 0 0 0 0 0
1 6 1 0 0 0
1 2 1 0 0 0
1 19 1 0 0 0
1 20 1 0 0 0
2 3 1 0 0 0
2 21 1 0 0 0
2 22 1 0 0 0
3 4 1 0 0 0
3 23 1 0 0 0
3 24 1 0 0 0
4 5 1 0 0 0
4 7 1 0 0 0
4 25 1 0 0 0
5 6 1 0 0 0
5 26 1 0 0 0
5 27 1 0 0 0
6 28 1 0 0 0
6 29 1 0 0 0
7 8 1 0 0 0
7 30 1 0 0 0
7 31 1 0 0 0
8 9 1 0 0 0
9 14 2 0 0 0
9 10 1 0 0 0
10 11 2 0 0 0
10 17 1 0 0 0
11 12 1 0 0 0
11 16 1 0 0 0
12 13 2 0 0 0
13 14 1 0 0 0
13 15 1 0 0 0
15 32 1 0 0 0
15 33 1 0 0 0
16 34 1 0 0 0
16 35 1 0 0 0
17 18 2 0 0 0
M END
> <id>
ZINC03814479
> <Cluster>
4
> <MODEL.SOURCE>
CORINA 3.44 0027 09.01.2008
> <MODEL.CCRATIO>
1
> <r_mmffld_Potential_Energy-OPLS_2005>
-112.542
> <r_mmffld_RMS_Derivative-OPLS_2005>
8.83166e-05
> <b_mmffld_Minimization_Converged-OPLS_2005>
1
$$$$
ZINC03814467
3D
Structure written by MMmdl.
29 31 0 0 1 0 999 V2000
-5.4774 -1.5130 0.0559 C 0 0 0 0 0 0
-4.0735 -1.7267 0.0634 O 0 0 0 0 0 0
-3.2456 -0.6281 -0.0048 C 0 0 0 0 0 0
-3.7105 0.7182 -0.0829 C 0 0 0 0 0 0
-2.8030 1.7995 -0.1503 C 0 0 0 0 0 0
-1.4329 1.4973 -0.1375 C 0 0 0 0 0 0
-0.9630 0.1993 -0.0623 C 0 0 0 0 0 0
-1.8546 -0.8863 0.0053 C 0 0 0 0 0 0
0.4963 0.2611 -0.0714 C 0 0 0 0 0 0
1.3481 -0.7897 -0.0123 C 0 0 0 0 0 0
2.7778 -0.9144 -0.0102 C 0 0 0 0 0 0
3.5706 -2.0405 0.0536 C 0 0 0 0 0 0
4.9179 -1.6701 0.0267 N 0 0 0 0 0 0
4.8947 -0.3448 -0.0518 C 0 0 0 0 0 0
3.6568 0.1508 -0.0766 N 0 0 0 0 0 0
0.8242 1.6916 -0.1574 C 0 0 0 0 0 0
1.9234 2.2439 -0.1942 O 0 0 0 0 0 0
-0.3379 2.3596 -0.1927 N 0 0 0 0 0 0
-5.8017 -1.0243 -0.8638 H 0 0 0 0 0 0
-5.7951 -0.9189 0.9139 H 0 0 0 0 0 0
-5.9875 -2.4744 0.1148 H 0 0 0 0 0 0
-4.7649 0.9474 -0.0926 H 0 0 0 0 0 0
-3.1569 2.8183 -0.2094 H 0 0 0 0 0 0
-1.4917 -1.9015 0.0642 H 0 0 0 0 0 0
0.8654 -1.7537 0.0467 H 0 0 0 0 0 0
3.2810 -3.0798 0.1163 H 0 0 0 0 0 0
5.7848 0.2667 -0.0914 H 0 0 0 0 0 0
3.3839 1.1304 -0.1337 H 0 0 0 0 0 0
-0.4143 3.3620 -0.2518 H 0 0 0 0 0 0
1 2 1 0 0 0
1 19 1 0 0 0
1 20 1 0 0 0
1 21 1 0 0 0
2 3 1 0 0 0
3 8 2 0 0 0
3 4 1 0 0 0
4 5 2 0 0 0
4 22 1 0 0 0
5 6 1 0 0 0
5 23 1 0 0 0
6 18 1 0 0 0