@MOLECULE BindingDB_15361 42 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.5947 -3.1528 -4.9965 C 2 C 19.6320 -4.1036 -5.1343 C 3 C 19.9339 -4.9705 -4.0711 C 4 C 19.2837 -4.8519 -2.8349 C 5 C 18.2977 -3.8519 -2.6503 C 6 C 17.9105 -3.0156 -3.7487 C 7 O 19.6683 -5.7053 -1.8435 O 8 O 20.3427 -4.1998 -6.2936 O 9 C 18.3811 -2.2658 -6.0725 C 10 O 19.1419 -1.1435 -6.1270 O 11 O 17.4276 -2.5596 -7.0068 O 12 C 16.2451 -2.4907 -9.1641 C 13 C 17.0310 -1.6867 -8.0862 C 14 C 16.2165 -0.4811 -7.5397 C 15 C 14.2263 -5.1095 -7.0096 C 16 C 14.1070 -4.7122 -5.7283 C 17 C 14.8122 -3.7130 -5.1258 C 18 C 14.8708 -3.5513 -3.7912 C 19 C 16.8230 -1.9793 -3.5576 C 20 C 15.5210 -2.5211 -3.1726 C 21 O 14.9802 -2.0590 -2.1710 O 22 Cl 17.6318 -3.6551 -1.0903 Cl 23 C 15.0078 -3.2374 -8.6137 C 24 O 14.6769 -4.4654 -9.2917 O 25 C 15.1965 -4.6039 -7.9568 C 26 H 20.6626 -5.6781 -4.1836 H 27 H 19.1845 -5.4466 -1.0302 H 28 H 21.0596 -4.8396 -6.1070 H 29 H 15.8970 -1.8092 -9.9472 H 30 H 16.9289 -3.2085 -9.6294 H 31 H 17.9262 -1.2909 -8.5818 H 32 H 15.3534 -0.8214 -6.9712 H 33 H 15.8747 0.1529 -8.3596 H 34 H 16.8455 0.1258 -6.8767 H 35 H 13.6662 -5.8831 -7.3177 H 36 H 13.4438 -5.2240 -5.1771 H 37 H 15.2557 -3.0425 -5.7071 H 38 H 14.3723 -4.1962 -3.2113 H 39 H 17.1828 -1.2862 -2.7886 H 40 H 16.6406 -1.3738 -4.4499 H 41 H 14.1163 -2.6738 -8.3156 H 42 H 16.2023 -5.0290 -7.9470 H @BOND 1 1 2 2 2 1 6 1 3 1 9 1 4 2 3 1 5 2 8 1 6 3 4 2 7 4 5 1 8 4 7 1 9 5 6 2 10 5 22 1 11 6 19 1 12 9 10 2 13 9 11 1 14 11 13 1 15 12 13 1 16 12 23 1 17 13 14 1 18 15 16 2 19 15 25 1 20 16 17 1 21 17 18 2 22 18 20 1 23 19 20 1 24 20 21 2 25 23 24 1 26 23 25 1 27 24 25 1 28 3 26 1 29 7 27 1 30 8 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 23 41 1 44 25 42 1 @PROPERTY_DATA Total_Score | 5.7962 Crash | -1.4870 Polar | 2.6310 FragIndex | 1 FragRMSD | 0.310 @MOLECULE BindingDB_68250 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.1876 -2.6575 -4.9330 C 2 C 19.3381 -3.4282 -5.2407 C 3 C 19.9395 -4.2332 -4.2601 C 4 C 19.4487 -4.2436 -2.9479 C 5 C 18.3553 -3.4210 -2.6009 C 6 C 17.6670 -2.6648 -3.5987 C 7 C 17.6576 -1.8599 -5.9702 C 8 O 19.9426 -3.3772 -6.4576 O 9 O 20.0548 -5.0427 -2.0317 O 10 Cl 17.9153 -3.3799 -0.9558 Cl 11 O 17.2945 -2.4262 -7.1501 O 12 O 17.6476 -0.5197 -5.8302 O 13 C 16.8444 -1.7826 -8.3594 C 14 C 15.4495 -1.0884 -8.2563 C 15 C 14.3758 -1.9894 -7.8625 C 16 C 13.5952 -1.7820 -6.7908 C 17 C 16.4157 -1.9083 -3.2333 C 18 C 15.3299 -2.7166 -2.6795 C 19 C 14.8960 -3.9944 -3.2377 C 20 C 14.3511 -3.9258 -4.6900 C 21 C 13.0030 -3.1596 -4.8194 C 22 C 12.6514 -2.7641 -6.2772 C 23 O 14.7870 -2.3320 -1.6502 O 24 C 16.8888 -2.8486 -9.4747 C 25 H 20.7647 -4.7920 -4.5005 H 26 H 20.7550 -2.8456 -6.3072 H 27 H 19.8618 -5.9673 -2.3247 H 28 H 17.5798 -1.0118 -8.6170 H 29 H 15.5413 -0.2509 -7.5621 H 30 H 15.1903 -0.6649 -9.2269 H 31 H 14.2158 -2.7962 -8.4164 H 32 H 13.7087 -0.9435 -6.2694 H 33 H 16.7058 -1.1259 -2.5245 H 34 H 15.9824 -1.3882 -4.0849 H 35 H 15.7497 -4.6698 -3.2303 H 36 H 14.1259 -4.4519 -2.6068 H 37 H 15.1119 -3.4761 -5.3276 H 38 H 14.1968 -4.9495 -5.0550 H 39 H 12.1970 -3.7842 -4.4242 H 40 H 13.0288 -2.2520 -4.2063 H 41 H 11.6576 -2.3071 -6.2926 H 42 H 12.6097 -3.6621 -6.8987 H 43 H 17.9169 -3.1854 -9.6026 H 44 H 16.5412 -2.4305 -10.4242 H 45 H 16.2714 -3.7105 -9.2136 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 10 1 11 6 17 1 12 7 11 1 13 7 12 2 14 11 13 1 15 13 14 1 16 13 24 1 17 14 15 1 18 15 16 2 19 16 22 1 20 17 18 1 21 18 19 1 22 18 23 2 23 19 20 1 24 20 21 1 25 21 22 1 26 3 25 1 27 8 26 1 28 9 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 24 43 1 45 24 44 1 46 24 45 1 @PROPERTY_DATA Total_Score | 0.0564 Crash | -3.3003 Polar | 0.3199 FragIndex | 1 FragRMSD | 1.495 @MOLECULE BindingDB_68252 47 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.1269 -2.5413 -4.8198 C 2 C 19.2247 -3.3219 -5.2480 C 3 C 19.7901 -4.2841 -4.3988 C 4 C 19.2750 -4.4852 -3.1070 C 5 C 18.1829 -3.7010 -2.6605 C 6 C 17.5905 -2.7171 -3.5076 C 7 C 17.5845 -1.6336 -5.7540 C 8 O 19.8055 -3.1443 -6.4652 O 9 O 19.8817 -5.4487 -2.3585 O 10 Cl 17.6197 -3.9977 -1.0814 Cl 11 O 16.9878 -2.1297 -6.8661 O 12 O 17.5760 -0.3062 -5.5152 O 13 C 16.2903 -1.4257 -7.9009 C 14 C 15.5914 -2.4675 -8.8202 C 15 C 14.5873 -3.4035 -8.0800 C 16 C 15.2346 -4.6226 -7.3565 C 17 C 16.4215 -1.8995 -3.0148 C 18 C 15.1772 -2.6517 -2.9525 C 19 C 14.4301 -3.0554 -4.1395 C 20 C 14.2062 -4.5874 -4.2291 C 21 C 13.3869 -5.0411 -5.4800 C 22 C 14.2141 -5.5808 -6.6841 C 23 O 14.6464 -2.8074 -1.8580 O 24 C 17.2721 -0.5280 -8.6862 C 25 H 20.5819 -4.8401 -4.7224 H 26 H 20.7195 -2.8599 -6.2528 H 27 H 19.5241 -5.3884 -1.4502 H 28 H 15.5190 -0.7961 -7.4484 H 29 H 15.0342 -1.9211 -9.5888 H 30 H 16.3458 -3.0683 -9.3344 H 31 H 14.0109 -2.8119 -7.3655 H 32 H 13.8830 -3.7906 -8.8183 H 33 H 15.7955 -5.1994 -8.0998 H 34 H 15.9468 -4.3044 -6.6011 H 35 H 16.6798 -1.4812 -2.0396 H 36 H 16.2167 -1.0307 -3.6357 H 37 H 13.4586 -2.5529 -4.1227 H 38 H 14.9438 -2.7191 -5.0383 H 39 H 15.1726 -5.0971 -4.2183 H 40 H 13.6635 -4.9070 -3.3333 H 41 H 12.7310 -5.8585 -5.1681 H 42 H 12.7326 -4.2347 -5.8185 H 43 H 13.5161 -5.9285 -7.4495 H 44 H 14.7647 -6.4563 -6.3365 H 45 H 17.6305 0.2889 -8.0579 H 46 H 16.7983 -0.1022 -9.5744 H 47 H 18.1324 -1.1204 -8.9900 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 10 1 11 6 17 1 12 7 11 1 13 7 12 2 14 11 13 1 15 13 14 1 16 13 24 1 17 14 15 1 18 15 16 1 19 16 22 1 20 17 18 1 21 18 19 1 22 18 23 2 23 19 20 1 24 20 21 1 25 21 22 1 26 3 25 1 27 8 26 1 28 9 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 24 45 1 47 24 46 1 48 24 47 1 @PROPERTY_DATA Total_Score | 1.9490 Crash | -2.7280 Polar | 0.3080 FragIndex | 1 FragRMSD | 0.943 @MOLECULE BindingDB_68254 52 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.2486 -2.8818 -4.8462 C 2 C 19.2628 -3.7007 -5.2368 C 3 C 19.6505 -4.7762 -4.4231 C 4 C 19.2784 -4.8891 -3.0460 C 5 C 18.3597 -3.9053 -2.5850 C 6 C 17.8064 -2.9326 -3.4279 C 7 C 17.5692 -2.0748 -5.7689 C 8 O 19.8884 -3.7583 -6.5311 O 9 O 19.7450 -5.8656 -2.2067 O 10 Cl 17.9195 -4.0540 -0.9050 Cl 11 O 17.8655 -1.6775 -7.0139 O 12 O 17.4724 -0.8283 -5.2819 O 13 C 16.7267 -1.4647 -7.9495 C 14 C 16.4315 -2.4750 -9.0877 C 15 C 15.2398 -3.3667 -8.8655 C 16 C 15.3699 -4.5441 -7.9205 C 17 C 16.7225 -1.9718 -2.9268 C 18 C 15.4413 -2.2570 -3.5518 C 19 C 14.7728 -3.5432 -3.4239 C 20 C 14.8718 -4.4640 -4.6741 C 21 C 13.9141 -4.0935 -5.8405 C 22 C 14.1155 -4.9404 -7.1256 C 23 O 14.9072 -1.3822 -4.2380 O 24 C 15.5386 -0.4082 -7.5396 C 25 C 21.1774 -3.1039 -6.8870 C 26 C 20.3467 -7.1114 -2.6375 C 27 O 15.2943 -4.6990 -9.3570 O 28 H 20.2541 -5.5189 -4.8362 H 29 H 17.2531 -0.6672 -8.5749 H 30 H 16.2972 -1.9449 -10.0490 H 31 H 17.3856 -3.0793 -9.2224 H 32 H 14.2468 -2.9032 -8.9568 H 33 H 16.3614 -4.7582 -7.5347 H 34 H 16.5492 -1.9989 -1.8402 H 35 H 17.0251 -0.9387 -3.0719 H 36 H 15.2178 -4.0853 -2.5845 H 37 H 13.7235 -3.3829 -3.1659 H 38 H 15.9014 -4.4885 -5.0363 H 39 H 14.6237 -5.4815 -4.3641 H 40 H 12.8859 -4.2502 -5.4920 H 41 H 14.0133 -3.0378 -6.0902 H 42 H 13.2325 -4.8249 -7.7624 H 43 H 14.1883 -5.9999 -6.8636 H 44 H 14.7291 -0.9045 -7.0661 H 45 H 15.2156 0.0575 -8.4244 H 46 H 15.9964 0.3146 -6.9037 H 47 H 20.9771 -1.9593 -6.6200 H 48 H 21.2880 -3.2798 -7.9191 H 49 H 22.0348 -3.6515 -6.3832 H 50 H 19.5826 -7.7979 -3.0194 H 51 H 20.8478 -7.6086 -1.8129 H 52 H 21.0937 -6.9413 -3.4204 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 10 1 11 6 17 1 12 7 11 1 13 7 12 2 14 8 25 1 15 9 26 1 16 11 13 1 17 13 14 1 18 13 24 1 19 14 15 1 20 15 16 1 21 15 27 1 22 16 22 1 23 16 27 1 24 17 18 1 25 18 19 1 26 18 23 2 27 19 20 1 28 20 21 1 29 21 22 1 30 3 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 24 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 26 52 1 @PROPERTY_DATA Total_Score | 5.0229 Crash | -2.0485 Polar | 0.0411 FragIndex | 1 FragRMSD | 0.841 @MOLECULE BindingDB_68257 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.1456 -2.6903 -4.9026 C 2 C 19.2844 -3.4644 -5.2440 C 3 C 19.8884 -4.3007 -4.2923 C 4 C 19.4224 -4.3305 -2.9705 C 5 C 18.3486 -3.4998 -2.5880 C 6 C 17.6547 -2.7115 -3.5567 C 7 C 17.6058 -1.8664 -5.9192 C 8 O 19.8855 -3.3874 -6.4635 O 9 O 20.0770 -5.1584 -2.1134 O 10 O 17.2679 -2.4099 -7.1174 O 11 O 17.6083 -0.5264 -5.7581 O 12 C 16.8793 -1.7440 -8.3334 C 13 C 15.5499 -0.9369 -8.2621 C 14 C 14.4141 -1.7105 -7.7876 C 15 C 13.7061 -1.3802 -6.6970 C 16 C 16.4266 -1.9387 -3.1503 C 17 C 15.3418 -2.7602 -2.6097 C 18 C 14.8079 -3.9447 -3.2774 C 19 C 14.2161 -3.6803 -4.6860 C 20 C 13.0172 -2.6876 -4.7025 C 21 C 12.6492 -2.1970 -6.1282 C 22 O 14.8634 -2.4440 -1.5271 O 23 C 16.8497 -2.8225 -9.4329 C 24 Cl 17.9580 -3.4658 -0.9326 Cl 25 H 20.6921 -4.8743 -4.5557 H 26 H 20.7122 -2.8777 -6.3009 H 27 H 19.4538 -5.3524 -1.3713 H 28 H 17.6776 -1.0388 -8.5943 H 29 H 15.7205 -0.0524 -7.6354 H 30 H 15.3058 -0.5621 -9.2612 H 31 H 14.1547 -2.5188 -8.3002 H 32 H 13.9486 -0.5465 -6.2026 H 33 H 16.7416 -1.1917 -2.4123 H 34 H 15.9891 -1.3703 -3.9743 H 35 H 15.6169 -4.6690 -3.3817 H 36 H 14.0358 -4.4173 -2.6630 H 37 H 15.0194 -3.3144 -5.3274 H 38 H 13.8809 -4.6334 -5.1050 H 39 H 12.1457 -3.1859 -4.2646 H 40 H 13.2377 -1.8144 -4.0805 H 41 H 11.7457 -1.5853 -6.0693 H 42 H 12.4183 -3.0637 -6.7554 H 43 H 17.8472 -3.2634 -9.5198 H 44 H 16.5811 -2.3778 -10.3922 H 45 H 16.1369 -3.6157 -9.1852 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 24 1 11 6 16 1 12 7 10 1 13 7 11 2 14 10 12 1 15 12 13 1 16 12 23 1 17 13 14 1 18 14 15 2 19 15 21 1 20 16 17 1 21 17 18 1 22 17 22 2 23 18 19 1 24 19 20 1 25 20 21 1 26 3 25 1 27 8 26 1 28 9 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @PROPERTY_DATA Total_Score | 0.2284 Crash | -2.9322 Polar | 0.2695 FragIndex | 1 FragRMSD | 1.449 @MOLECULE BindingDB_68258 51 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.6576 -2.9620 -5.0213 C 2 C 19.6534 -3.9663 -5.1398 C 3 C 19.9476 -4.8056 -4.0575 C 4 C 19.2742 -4.6624 -2.8380 C 5 C 18.2834 -3.6661 -2.6928 C 6 C 17.9450 -2.8012 -3.7863 C 7 C 18.4475 -2.1326 -6.1501 C 8 O 20.3344 -4.1605 -6.3092 O 9 O 19.6328 -5.5073 -1.8308 O 10 O 17.2196 -2.0178 -6.7200 O 11 O 19.5144 -1.5108 -6.7083 O 12 C 16.8527 -1.2709 -7.8938 C 13 C 16.3104 -2.2400 -8.9841 C 14 C 15.3219 -3.2016 -8.5209 C 15 C 11.3860 -2.9805 -1.3752 C 16 C 16.8871 -1.7439 -3.5819 C 17 C 15.5576 -2.2559 -3.2340 C 18 C 14.5688 -1.5005 -2.4763 C 19 C 14.2724 -2.1188 -1.0784 C 20 C 13.1012 -1.4683 -0.2871 C 21 C 11.6726 -1.6500 -0.8703 C 22 O 15.2085 -3.3499 -3.6625 O 23 C 15.8643 -0.1500 -7.4944 C 24 Cl 17.5404 -3.5309 -1.1725 Cl 25 C 11.4862 -4.0899 -0.6227 C 26 C 15.0523 -4.3365 -9.1776 C 27 H 20.6526 -5.5399 -4.1601 H 28 H 21.1185 -4.7110 -6.1034 H 29 H 19.0984 -5.2829 -1.0441 H 30 H 17.7274 -0.7723 -8.3202 H 31 H 15.8808 -1.6567 -9.8053 H 32 H 17.1716 -2.7846 -9.3860 H 33 H 14.8330 -3.0285 -7.6750 H 34 H 11.1077 -3.0785 -2.3277 H 35 H 17.2393 -1.0785 -2.7864 H 36 H 16.7652 -1.0957 -4.4521 H 37 H 14.9034 -0.4733 -2.3299 H 38 H 13.6407 -1.4492 -3.0557 H 39 H 14.0715 -3.1896 -1.1860 H 40 H 15.1707 -2.0260 -0.4660 H 41 H 13.1108 -1.8992 0.7204 H 42 H 13.2935 -0.3968 -0.1756 H 43 H 11.5290 -0.9126 -1.6695 H 44 H 10.9400 -1.4146 -0.0935 H 45 H 14.9557 -0.5592 -7.0557 H 46 H 15.5954 0.4472 -8.3679 H 47 H 16.3333 0.5094 -6.7614 H 48 H 11.2284 -4.9736 -0.9938 H 49 H 11.7616 -4.0324 0.3265 H 50 H 14.3872 -4.9774 -8.8158 H 51 H 15.5116 -4.5596 -10.0269 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 24 1 11 6 16 1 12 7 10 1 13 7 11 2 14 10 12 1 15 12 13 1 16 12 23 1 17 13 14 1 18 14 26 2 19 15 21 1 20 15 25 2 21 16 17 1 22 17 18 1 23 17 22 2 24 18 19 1 25 19 20 1 26 20 21 1 27 3 27 1 28 8 28 1 29 9 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 14 33 1 34 15 34 1 35 16 35 1 36 16 36 1 37 18 37 1 38 18 38 1 39 19 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 23 45 1 46 23 46 1 47 23 47 1 48 25 48 1 49 25 49 1 50 26 50 1 51 26 51 1 @PROPERTY_DATA Total_Score | 5.8569 Crash | -1.2541 Polar | 1.4981 FragIndex | 1 FragRMSD | 0.746 @MOLECULE BindingDB_68262 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.4704 -3.0667 -5.0774 C 2 C 19.6095 -3.9010 -5.1223 C 3 C 19.9863 -4.6356 -3.9870 C 4 C 19.2447 -4.5463 -2.8013 C 5 C 18.0975 -3.7172 -2.7444 C 6 C 17.7027 -2.9463 -3.8765 C 7 C 18.1188 -2.3808 -6.2574 C 8 O 20.3398 -4.0211 -6.2653 O 9 O 19.6704 -5.3057 -1.7514 O 10 O 17.5615 -3.0671 -7.2909 O 11 O 18.3868 -1.0558 -6.3481 O 12 C 17.1184 -2.5477 -8.5581 C 13 C 15.6266 -2.8880 -8.8202 C 14 C 14.7347 -2.6585 -7.6917 C 15 C 14.7378 -1.5217 -6.9738 C 16 C 16.4151 -2.1632 -3.8683 C 17 C 15.2681 -2.9359 -4.3425 C 18 C 13.9744 -2.3369 -4.6437 C 19 O 15.3304 -4.1666 -4.3752 O 20 Cl 17.1861 -3.7406 -1.3080 Cl 21 C 13.9276 -1.2816 -5.7910 C 22 H 20.8017 -5.2423 -4.0229 H 23 H 21.1232 -4.5805 -6.0327 H 24 H 19.0607 -5.1394 -1.0027 H 25 H 17.2631 -1.4644 -8.6121 H 26 H 17.7357 -2.9954 -9.3397 H 27 H 15.2787 -2.2964 -9.6717 H 28 H 15.5639 -3.9413 -9.1102 H 29 H 14.1277 -3.3969 -7.4177 H 30 H 15.3531 -0.7914 -7.2527 H 31 H 16.1864 -1.7833 -2.8672 H 32 H 16.5307 -1.2632 -4.4794 H 33 H 13.2557 -3.1231 -4.8996 H 34 H 13.6010 -1.8646 -3.7318 H 35 H 14.2301 -0.3181 -5.3675 H 36 H 12.8881 -1.1627 -6.1141 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 20 1 11 6 16 1 12 7 10 1 13 7 11 2 14 10 12 1 15 12 13 1 16 13 14 1 17 14 15 2 18 15 21 1 19 16 17 1 20 17 18 1 21 17 19 2 22 18 21 1 23 3 22 1 24 8 23 1 25 9 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 18 33 1 35 18 34 1 36 21 35 1 37 21 36 1 @PROPERTY_DATA Total_Score | 2.5564 Crash | -1.1250 Polar | 1.4792 FragIndex | 1 FragRMSD | 1.486 @MOLECULE BindingDB_68266 48 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.5016 -3.0381 -4.9324 C 2 C 19.4732 -4.0729 -5.0658 C 3 C 19.7153 -4.9636 -4.0153 C 4 C 19.0617 -4.8106 -2.7877 C 5 C 18.1616 -3.7305 -2.5911 C 6 C 17.8346 -2.8515 -3.6737 C 7 C 18.3017 -2.2181 -6.0588 C 8 O 20.1997 -4.2397 -6.2093 O 9 O 19.3905 -5.6725 -1.7796 O 10 O 17.1952 -2.3714 -6.8478 O 11 O 19.2319 -1.2522 -6.3066 O 12 C 16.9080 -1.5186 -7.9774 C 13 C 15.6196 -1.9476 -8.7188 C 14 C 15.7735 -3.2420 -9.3842 C 15 C 15.0279 -4.3502 -9.2119 C 16 C 16.9264 -1.6628 -3.4518 C 17 C 15.5640 -1.9799 -3.0236 C 18 C 14.5717 -2.6092 -3.8885 C 19 O 15.1870 -1.5611 -1.9325 O 20 C 13.8967 -4.5087 -8.3212 C 21 C 14.3079 -4.7227 -6.8335 C 22 Cl 17.5289 -3.4822 -1.0225 Cl 23 C 14.5829 -4.1533 -3.7233 C 24 C 13.3750 -4.8750 -4.3922 C 25 C 13.0957 -4.5346 -5.8818 C 26 H 20.4064 -5.7146 -4.1101 H 27 H 20.9479 -4.8254 -5.9709 H 28 H 19.0345 -5.3040 -0.9424 H 29 H 16.7641 -0.4905 -7.6157 H 30 H 17.7583 -1.5274 -8.6791 H 31 H 14.7849 -1.9452 -8.0051 H 32 H 15.3995 -1.2054 -9.4914 H 33 H 16.4928 -3.2871 -10.0705 H 34 H 15.2537 -5.1382 -9.7901 H 35 H 17.4097 -1.0292 -2.6922 H 36 H 16.8270 -1.0403 -4.3502 H 37 H 13.5762 -2.2350 -3.6474 H 38 H 14.7697 -2.3455 -4.9283 H 39 H 13.2359 -3.6393 -8.4267 H 40 H 13.3198 -5.3923 -8.6310 H 41 H 14.7164 -5.7294 -6.7124 H 42 H 15.0890 -4.0056 -6.5665 H 43 H 15.5115 -4.5634 -4.1352 H 44 H 14.5533 -4.4049 -2.6542 H 45 H 13.5331 -5.9562 -4.3112 H 46 H 12.4687 -4.6362 -3.8174 H 47 H 12.7438 -3.5041 -5.9439 H 48 H 12.2747 -5.1811 -6.2225 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 22 1 11 6 16 1 12 7 10 1 13 7 11 2 14 10 12 1 15 12 13 1 16 13 14 1 17 14 15 2 18 15 20 1 19 16 17 1 20 17 18 1 21 17 19 2 22 18 23 1 23 20 21 1 24 21 25 1 25 23 24 1 26 24 25 1 27 3 26 1 28 8 27 1 29 9 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 18 37 1 39 18 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 23 43 1 45 23 44 1 46 24 45 1 47 24 46 1 48 25 47 1 49 25 48 1 @PROPERTY_DATA Total_Score | 4.8472 Crash | -1.9739 Polar | 1.4604 FragIndex | 1 FragRMSD | 0.408