71298178 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 37 37 19 22 22 23 18 26 27 29 26 32 20 58 21 59 25 62 28 63 29 64 30 65 31 66 33 67 34 68 35 69 36 24 36 55 20 23 38 24 25 39 21 40 22 41 42 33 43 29 44 27 45 28 46 34 47 30 48 49 31 50 32 51 35 52 53 54 56 57 60 61 37 70 71 72 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 3 23 20 38 2 1 19 1 25 24 39 2 1 20 6 18 21 40 1 1 21 7 22 20 41 2 1 22 1 21 2 42 2 1 23 2 18 33 43 1 1 24 17 29 19 44 2 1 25 8 27 19 45 2 1 26 3 28 5 46 2 1 27 4 25 34 47 1 1 28 9 26 30 48 1 1 29 4 10 24 49 3 1 30 11 31 28 50 2 1 31 12 32 30 51 2 1 32 5 31 35 52 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 2.2011 0.3576 -2.2484 5.3427 -4.0455 -1.7797 1.1033 3.3356 -3.92 5.1565 -6.1034 -5.5082 -0.4537 4.7129 -5.5716 4.086 4.5364 -1.6906 3.0431 -0.9323 0.3056 1.1481 -0.7313 4.474 3.0144 -3.6712 4.0317 -4.1858 5.4285 -5.6906 -6.0501 -5.4649 -1.4094 4.1301 -5.7193 4.3359 4.4321 -2.4753 2.7043 -0.6308 0.019 1.5965 -0.3091 4.7923 2.004 -4.0632 3.7479 -3.6479 6.4588 -6.2279 -7.1388 -5.8938 -1.7745 -2.2289 4.6701 4.7552 3.1373 -2.5546 1.3685 -5.0073 -6.7412 4.2945 -4.3868 5.9833 -7.0597 -5.8955 -0.9081 4.7613 -5.7402 3.5216 4.5417 5.2994 0.6623 0.0013 0.592 -2.0003 -0.1353 3.323 3.275 -1.3793 0.5459 -1.0049 -1.339 -2.4209 -1.7069 -4.8717 0.1518 2.9794 1.4967 1.3022 -0.2753 2.5293 2.1192 1.113 0.3755 0.2717 -1.6152 0.5257 -2.584 -0.2357 -0.7864 -0.4807 -1.101 -0.251 -0.9088 -3.9033 -0.861 2.748 3.8489 1.651 -0.4504 3.1589 1.7104 1.5975 0.887 0.5165 -2.0371 1.552 -2.7978 -1.1826 -0.4204 0.4671 -1.1914 0.7595 -1.4996 -0.6954 1.4217 -3.8112 -4.2665 3.5733 3.6549 -1.6611 -1.2455 -1.2369 1.3939 -1.3124 -1.4857 -2.8543 -2.5166 -5.7039 -0.2585 3.8611 4.8117 3.6952 -0.7716 0.4985 -0.5109 -0.2253 0.7892 -0.7363 -0.964 -2.2224 -2.807 1.9112 -2.5936 -0.1028 2.4895 -0.1367 3.3024 -1.0166 0.7207 0.5967 -0.105 0.0897 -0.7073 0.0799 1.3517 -0.0434 -0.8495 -0.4188 -0.2325 -1.6425 0.5276 -1.5338 -0.1834 0.9498 1.8143 -0.99 2.3232 0.1635 1.1855 1.2815 0.9265 0.9363 -1.6833 0.9579 2.2268 -1.0651 -0.8293 -0.4166 0.8064 -1.7683 0.4492 -1.6638 -0.0951 0.9188 0.9687 2.5063 1.7253 -1.8841 -1.2737 -0.2048 -0.109 2.5507 2.3995 -2.2925 -2.7146 2.3198 -2.4953 0.6763 2.7785 -0.6375 4.1677 1.7908 0.6788 1.8339 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FEC8200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.7638 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 152.482 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135926 11 18264497354658913356 11227688 84 17693113868043819742 12422481 6 17559969718663323815 13533116 47 18411985780063228672 1361 2 18269265928056424756 13782708 43 17386297596638451307 140371 6 18115597083136288572 14415360 78 17481976153427091152 14840074 17 18201722911165675045 15361156 5 18192168018040011364 15799311 1 18201446929657545259 17492 89 18268988696596651212 19315092 285 17917991672597184712 19377110 9 17632295696079638744 20775438 99 18337377357303204422 21033650 10 16443626762014444237 22393880 68 17822559517862076109 23522609 53 17559416814485992545 23536364 44 17895194338572350951 23559900 14 18266733585347908504 23569914 152 17473228035209366447 23572383 38 18260546770329683586 24771750 20 17175474101471103173 314194 84 18342737455218744237 50009960 94 17825364329407773770 5326457 24 18201435938904943287 6669772 16 18188200022171937322 9709674 26 18336551500059005168 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 662.55 16.23 4.26 2.22 10.75 0.72 0.5 8 0.45 -8.77 -0.74 3.82 0.49 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1367.85 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 368.6 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 21 8 17 27 19 24 15 28 14 10 12 20 13 25 2 16 26 4 18 7 5 11 9 3 22 6 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.3 25 0.28 26 0.56 27 0.28 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.57 37 0.06 4 -0.56 5 -0.56 55 0.37 58 0.4 59 0.4 6 -0.68 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 18 20 21 22 23 rings 6 4 19 24 25 27 29 rings 6 5 26 28 30 31 32 rings 37 15 14 1 0 0 0 0 1 2