56951852 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 8 8 7 7 7 7 7 6 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 29 30 30 30 31 31 31 16 28 8 9 12 10 11 13 14 16 19 14 17 28 30 31 10 32 33 11 34 35 36 37 38 39 14 40 41 15 42 43 44 45 46 18 18 21 20 23 24 22 47 25 48 25 28 26 49 27 50 51 29 52 29 53 54 55 56 57 58 59 60 2 2 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 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.1949 6.4555 -2.689 -4.6852 -0.3177 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1.8958 0.3203 0.8541 -1.392 1.3769 0.4285 -1.8178 -0.2236 -0.9073 -1.887 -1.84 0.138 1.2921 2.0405 1.3643 -1.6261 -0.9527 0.3015 -0.8807 2.7313 2.4429 -2.4367 -1.7813 -1.1698 -0.2233 -1.9483 -1.0406 2.7175 1.8906 -2.1116 1.8036 1.1354 -2.8572 -1.2388 -2.9501 -1.4132 -1.7688 -1.7304 -1.3672 -2.9044 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0365042C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.0218 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18412825755211725269 10674148 151 16056589925385496025 11578080 2 18335989674881217942 11991303 11 18408599254358909383 13150687 139 18267019462613149135 13257819 37 18411974738055251317 13383661 66 15122084352124916623 13540713 4 17773299339400301256 13583140 156 18260838093687406274 13690498 29 18128826424347503118 13911987 19 18341613660210113961 14294032 229 18409173199697588177 14556957 393 18117285971581654439 14856354 85 18117854414841412323 14930077 153 18189058749549042821 17357779 13 17699545233766080391 17492 54 17988635239068646477 17899979 129 17832700176525530901 17980427 23 17095249086433050949 20642791 268 15502668065664977583 20775438 99 14905035185971400405 21344244 181 16415182499825991141 21521239 73 16558456522430152004 21756936 100 17530969098326051304 22182313 1 17631156671053121546 22393880 68 18131350847589882618 23227448 37 18340199786787593809 23559900 14 17489303131509851784 23569914 152 17199957644044985966 23569943 247 14691186634547928028 23576562 1 18337112379406498644 2838139 119 18040434356460048172 3610482 184 18114188544658417980 4015057 19 16773505663884636073 4058900 60 18124597488348151833 4258327 124 18187093870551309973 44062 13 18272934959624213570 44802255 64 18335711528493462439 484985 159 17131845304092357755 497634 4 17750233775909846166 5104073 3 11386626539290482164 56638632 10 15792020038018758636 6086070 43 17846208969504193730 6669772 16 18270398261898500223 7237137 82 18129390456764168232 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 601.32 15.63 3.72 1.93 15.56 1.85 0.01 -11.66 8.5 -7.73 1.66 0.77 -0.45 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1291.279 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.4 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 48 37 57 65 70 49 21 71 60 66 19 26 31 51 62 24 15 7 45 69 47 33 36 27 74 59 46 54 38 58 5 34 10 39 43 72 2 56 3 11 41 22 75 28 35 18 53 13 20 50 64 52 55 73 61 12 63 17 25 6 67 40 44 42 68 14 29 23 4 30 32 16 8 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 0.27 11 0.27 12 0.33 13 0.27 14 0.45 16 0.54 17 0.18 18 0.09 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.54 29 -0.15 3 -0.81 30 0.3 31 0.3 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.24 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.63 7 -0.66 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 6 17 18 20 21 22 25 rings 6 19 23 24 26 27 29 rings 6 3 4 8 9 10 11 rings 6 5 6 14 16 17 18 rings 31 0 0 0 0 0 0 0 1 7