7315960 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 16 9 8 8 7 7 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 22 22 23 23 24 19 11 21 10 12 9 10 11 11 12 26 10 12 13 15 16 14 25 19 20 17 27 18 28 21 29 21 30 22 23 31 24 32 24 33 34 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 8 10 12 13 14 25 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 3.1164 -2.9998 -5.2043 0.4366 1.8031 -1.1666 -0.413 1.2165 -2.216 0.1482 -1.488 0.933 2.498 2.9676 -2.6327 -2.7865 -3.6462 -3.8001 3.2725 3.096 -4.2302 3.7132 3.5369 3.8455 3.3067 -0.6482 -2.182 -2.4564 -3.981 -4.2548 2.8604 3.9586 3.6397 4.1886 -0.1428 3.0468 -2.85 -0.748 3.7889 0.9622 3.2208 1.4809 -0.0277 0.4465 2.3442 2.9298 1.0872 -0.3063 -0.5397 -0.4482 -1.4976 -1.406 -0.9679 -0.9444 -1.9307 -2.2907 -2.2671 -2.9401 1.8136 4.2097 -0.209 -0.0451 -1.9064 -1.7435 -0.4346 -2.8325 -2.773 -3.97 2.658 0.2945 0.0737 -0.2259 -0.3276 -0.0391 -0.1056 -0.201 -0.0097 -0.1433 0.0208 -0.2245 -0.2445 -0.2287 1.2086 -1.2007 1.2369 -1.1725 0.9533 -1.4562 0.0464 0.9079 -1.5013 -0.3194 -0.2912 -0.0834 2.1402 -2.154 2.1856 -2.0992 -2.3872 1.8178 -2.4569 -0.3548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006FA1F800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 95.9884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 10159142838355158386 1100329 8 18266180535278553129 11421498 54 17702121337785762504 11578080 2 17703779319563271353 12107183 9 18269856263274869683 12363563 72 18408040697603163202 12422481 6 18058190353479689155 12553582 1 18410302410132841326 12707595 3 18333732433327955354 13083527 12 18193818543637963688 13140716 1 18340205163981361320 13533116 47 18125730225996105331 13583140 156 17059474284477764304 13911987 19 17469050311725708829 14178342 30 18265882567241615674 14848160 33 18335976566572282815 14863182 85 17903926899758542964 14866123 147 18122345679865209227 15042514 8 18122632651999183877 17134984 74 17549807233499759151 17492 89 18411982481280444871 1813 80 18342465836907180343 19591789 44 16969707685390019134 20600515 1 18120347914092401184 20645477 70 18192147320518297551 21421861 104 18337676428818377705 21452121 199 18409445899460046528 2255824 54 18123475144130885228 23184049 29 18409166588951641804 23557571 272 18198325287386915552 23559900 14 18411131420367169788 5309563 4 18194971965927243615 563151 74 16557028244235759864 70251023 43 18336552698233841003 7970288 3 18410296895411437046 81228 2 18195521489533615136 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 474.73 8.89 4.16 1.54 2.29 2.6 -0.76 -8.59 -0.55 1.62 0.5 -1.32 -0.58 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1017.705 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 267.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.11 10 0.62 11 0.5 12 0.62 13 -0.18 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.11 2 -0.38 20 -0.15 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.57 6 -0.24 7 -0.49 8 0.03 9 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 14 19 20 22 23 24 rings 6 6 7 8 10 11 12 rings 6 9 15 16 17 18 21 rings 24 0 0 0 1 1 0 0 1 3