70390785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 20 20 8 14 11 16 15 17 7 15 7 9 10 8 21 22 12 23 13 24 12 13 25 26 15 27 28 19 29 30 18 31 32 33 34 35 20 36 37 38 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -2.6792 5.075 -6.0332 -0.6122 -5.197 1.0998 -0.293 -1.3966 2.1041 1.4315 3.7714 3.4398 2.7673 -3.7114 -5.0423 6.0495 -7.3651 -8.3399 7.237 7.6947 -1.3419 -1.2369 1.8704 0.6843 4.1878 3.0204 -3.5853 -3.6877 5.655 6.3589 -7.5759 -7.4607 -9.3703 -8.2435 -8.1302 7.7561 8.5654 7.2154 -0.3947 0.5954 0.8368 -2.0636 -1.3007 -0.4968 -0.8795 0.1815 -1.4606 0.834 0.237 -1.0937 1.2009 0.5809 -0.1001 -0.171 0.3366 1.4906 0.6927 0.9743 0.6452 0.9246 -2.5046 1.6172 -1.8793 2.2389 1.3266 1.0501 -0.5496 -1.0183 -0.3937 -0.1472 1.143 1.996 2.2384 1.1096 1.6082 0.5832 0.0419 -0.6724 0.0645 0.211 0.3082 -0.187 -0.0184 -0.1208 -0.0952 -0.4417 -0.5132 -0.2584 -0.6048 -0.0513 0.1306 0.0338 0.2211 0.1237 0.3018 1.5266 -1.1118 0.6682 0.0962 -0.52 -0.2073 -0.8027 0.7406 -1.0403 0.9859 -0.5888 -0.5681 1.1995 0.2393 -0.8429 0.8956 -0.5572 1.6545 2.4171 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432140100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.5803 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113898295438366232 10299344 5 10447929473186002477 11315181 36 16988564611535516571 11638347 137 15430036543589780561 125118 31 18413390955960774456 12838862 33 18338220618602504717 13073987 5 18188206481512469752 13533116 47 14261083034811859806 14123256 10 18059858355183731953 14170010 4 18410577275724160556 14251764 18 18113898273077111546 14251764 46 18410293609696937260 14729087 3 18412825768539946561 15048467 5 18059855078186813194 15690457 1 12396304776979195201 18006028 8 7925912573572625503 20281389 69 17748826336991868388 20554085 129 17989193851132168394 21095086 128 13262399968856004449 21150785 3 15123789587095587137 22224240 67 18409445894869615150 23035841 295 8430319034852483980 23402539 116 18341893021477021535 246663 6 11746935374014339088 300161 21 18131350812671124567 3009799 131 17418094334478211536 33532 11 12612745814028698376 335352 9 18335987540666937460 3545911 37 18409451388243420247 4072396 5 18334009498301407950 4073 2 17822020847353725371 4340502 62 16298389054307871834 5758199 1 18412265029803534419 59682541 35 18408887364980646537 59755656 520 16805321136757324691 8209 1 18342740710503144365 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.24 23.39 1.44 0.8 18.18 0.35 0.13 -10.87 5.61 0.25 0.08 -1.12 -0.17 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 771.492 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 6 20 23 10 5 15 8 13 25 21 24 2 17 19 11 18 12 7 16 4 22 14 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.56 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.34 15 0.66 16 0.42 17 0.28 19 -0.29 2 -0.36 20 -0.3 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.43 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.57 6 0.09 7 0.42 8 0.34 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 4 acceptor 1 5 acceptor 6 6 9 10 11 12 13 rings 20 0 0 0 0 0 0 0 1 2