71219384 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 9 9 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 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 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 22 22 23 24 24 25 25 26 27 28 29 29 30 31 26 28 9 20 10 51 15 23 16 54 30 58 13 18 48 10 11 14 13 32 12 33 34 17 35 36 37 38 39 40 41 16 19 42 18 43 20 24 44 45 21 46 47 25 22 49 50 23 28 29 26 52 27 53 27 55 30 31 56 31 57 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 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 9 3 10 11 14 1 1 10 4 13 9 32 2 1 15 5 19 16 42 2 1 16 6 18 15 43 2 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 -1.2126 -4.8752 2.41 4.3225 -1.086 -0.5816 -5.0914 2.2253 3.7561 4.2925 3.7925 3.1357 3.4215 4.6027 -0.7722 0.1566 1.8355 1.4008 -2.0352 1.5564 -2.9071 -3.0087 -2.0988 0.8941 0.3373 -0.318 -0.5977 -4.0084 -2.2139 -4.1137 -3.2192 5.3207 3.2298 4.8202 2.9684 3.7924 4.0202 3.1902 5.659 4.264 4.5207 -0.254 0.4657 1.1091 1.9791 -1.794 -2.6181 1.6902 -2.469 -3.901 3.4101 1.0989 0.112 -1.1111 -1.5413 -1.5174 -3.292 -5.0149 4.4178 -0.0017 0.3576 -1.4935 -1.7338 -4.4749 2.0211 -2.31 0.4765 -0.9585 1.1233 2.4964 -1.8483 1.2389 -2.5622 -3.6654 2.4436 -3.1298 -3.1534 1.3998 -2.0215 -0.9195 -0.8321 3.4681 1.3657 3.4364 2.3834 0.0542 0.191 1.0824 1.1484 -0.9551 0.5367 1.203 2.8202 3.2352 -2.7436 -1.4103 1.2612 2.2737 0.801 -1.9476 -4.3046 -2.5716 -3.9906 -3.8494 -3.7007 -1.5025 -1.6116 -2.4136 -1.5128 4.2954 0.5508 -5.1033 2.3574 0.2525 1.9429 2.6557 -0.0519 1.5534 0.7387 1.4536 -0.8592 -1.1365 -0.281 -0.0567 0.2406 0.1346 -1.1536 -1.1463 -0.7474 1.2711 0.2708 -0.2216 -0.4005 -0.9343 0.8943 0.4893 1.4226 0.4074 -0.6543 -0.5691 1.1723 0.121 0.9886 0.5313 -1.599 -0.406 -1.4723 -0.246 -1.8852 -1.5273 -2.1805 -0.6728 -0.9651 -1.7197 0.9832 1.387 2.2722 1.0179 0.615 -1.8333 -1.2952 1.7053 0.1425 0.2569 2.3408 1.6668 1.7898 -1.2439 1.8554 -0.6172 1.5252 -2.4311 -2.2101 -1.0141 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043EB8B800000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.1782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.045 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17977648832341991845 11112241 14 17344604132386684888 11513181 2 17555442930407289423 12422481 6 18125996062358218026 12553582 1 18412263960678716868 12633257 1 18336264660093343151 12788726 201 18272661103872760232 12838863 1 18194092180215424175 13122387 1 17474387972373274198 13140716 1 18410004468668223362 13402501 40 18409729517430122671 14114211 80 18126875851864500183 14117953 113 18266457612128865206 14178342 30 17693923499184462432 14251757 5 18336559312330632572 14725015 67 18191856838768509019 151778 21 18336556022105959365 15403338 16 17098317728164099451 17093844 170 18339636746703104400 17921350 177 17823112597795794438 19930381 70 18411140191202162543 20764821 26 18410574006784868399 20775438 99 16832298943430331695 22113638 7 18412256268249488246 238 59 17979607337486405799 238918 7 18127676155049566754 27425 322 16660368116615663725 3027735 51 18125438614163073737 3298306 158 18336541634413618421 338550 245 18122068598081392780 350125 39 18267025149229125715 5081480 168 17699606655903626734 508706 21 18333729143609983639 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 589.09 8.67 5.42 1.38 0.18 1.06 0.02 -1.37 1.23 0.3 -0.82 0.16 0.09 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1274.751 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 323.4 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 3 14 69 28 57 62 42 37 68 26 81 33 2 30 85 61 50 17 79 16 91 53 11 36 72 54 55 40 29 45 9 41 47 77 25 82 46 90 1 88 76 89 66 34 60 35 84 7 70 12 75 21 24 73 10 22 63 87 38 51 80 49 56 71 15 58 39 67 83 59 44 19 18 5 65 32 13 78 6 31 86 4 27 20 23 8 43 52 64 74 48 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.19 10 0.28 12 0.14 13 0.27 15 0.28 16 0.28 17 -0.14 18 0.27 2 -0.19 20 0.08 21 0.14 22 -0.14 23 0.08 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 0.19 29 -0.15 3 -0.36 30 0.08 31 -0.15 4 -0.68 48 0.36 5 -0.36 51 0.4 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.45 6 -0.68 7 -0.53 8 -0.9 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 6 17 20 24 25 26 27 rings 6 22 23 28 29 30 31 rings 6 3 9 11 12 17 20 rings 6 5 15 19 21 22 23 rings 31 4 4 0 0 0 0 0 1 6