68855333 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 17 16 8 8 8 8 8 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 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 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 15 15 15 16 16 17 17 19 20 20 20 21 21 21 22 22 22 23 23 24 25 25 27 28 29 29 30 30 30 31 31 32 28 32 15 18 9 27 18 26 30 26 10 11 13 19 12 17 14 18 14 16 19 33 34 35 20 21 22 23 26 24 36 25 37 38 39 40 41 42 43 44 45 24 46 47 27 48 28 29 31 49 51 52 53 32 50 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 2 1 1 2 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 1 2 1 1 1 1 1 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 -8.1416 -5.3008 0.4463 -2.4302 -0.3446 6.5276 4.9477 1.1536 -1.1572 2.2182 1.3357 3.1045 0.0067 2.5347 -0.4315 4.293 2.4617 0.416 -1.2158 -0.0913 -0.202 -1.8722 4.5501 3.6471 -2.4878 5.248 -3.2134 -4.5722 -5.4524 7.5626 -6.7421 -6.7985 -0.1937 0.2667 2.958 1.7673 -0.5468 0.9925 -0.4486 -0.8425 0.8429 -0.3985 -2.5743 -2.1702 -2.0395 5.4504 3.8644 -2.8139 -5.203 -7.5823 8.517 7.5985 7.3968 -1.375 -1.8017 2.7733 -2.0518 2.0463 -0.7459 0.6494 -0.455 -2.0481 -1.2597 0.8052 -0.478 -0.8802 0.8224 3.9031 -1.0666 -2.6064 1.8887 -1.153 4.7264 4.7228 3.3974 -2.4125 -3.1687 -0.5656 -0.2969 -1.1651 -0.9444 -0.0744 -0.0649 -0.112 -1.0093 -0.1296 -1.7897 1.6814 -3.2108 5.7218 4.8583 4.2971 5.61 5.0465 4.119 4.2119 2.9949 2.6053 -2.9036 -4.2137 0.1834 0.5671 0.4916 -0.5353 0.987 -0.1558 -2.1515 -1.3995 -0.2123 -0.4346 1.8237 -0.9752 -1.9005 1.1775 0.1226 0.8394 0.6742 0.0957 1.9535 -0.0005 -0.1603 -0.3801 1.1321 0.8425 1.1128 1.0811 -1.4283 -0.1009 -0.0948 0.6499 1.2266 -1.1595 0.2314 -0.1087 0.496 -1.6925 -0.1082 -1.1519 2.7237 2.5053 -0.5036 1.705 1.0174 1.1787 2.0204 -1.462 -1.4974 -2.3217 -0.3151 0.8704 -0.8401 -0.4568 0.8562 1.9338 1.3322 0.2114 -1.4417 -1.3942 -2.77 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041AA62500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 67.4058 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17827907434639961803 10675989 125 18261117430493329540 10763959 59 18261096492928363677 11115154 58 18342177761357169633 11386260 185 18266439071435842613 11578080 2 17987783121815405760 11607047 74 16985163967910030153 12166972 35 18201714090257130643 12293681 160 18040722484783549746 12788726 201 18262237720739925682 13540713 5 17972603182904869274 13631057 29 18340772546778712964 13911987 19 18187096078402090794 14068700 675 17846780711155495385 14289585 56 18269534106162281255 14400156 260 18116143377791800193 14681490 219 18335699425354288557 14931854 50 18187083927453898295 15183329 4 18343019987032015087 15198563 99 18336272232226922612 15210252 30 17968097581163628412 15276724 80 18337959986912170988 15439362 3 17978231887026723884 16087824 20 18265620892909028753 16988056 13 18263635333364021893 16993089 31 15911949136608383148 16994733 274 15068621621299930173 17852330 53 8573618441609613175 19319366 153 18040710359939067978 20775438 99 17764841965344244775 21285901 2 18058456417164676151 21641784 216 18189069624321729852 21792961 116 17967824846556154722 221357 26 18334284362980506919 22907989 373 18195243317571098496 23559900 14 18268419308835848187 23576562 1 18266173023670565687 24771750 20 17755315795978266341 249057 3 18343014541409226911 25147074 1 17970071050654895402 3004659 81 17775282781099604243 340366 18 18129658742039231911 4017518 198 17264972171067410120 4066623 53 18335695057383917020 4353968 344 18337400332280172414 437815 12 18060422425928386725 465052 167 13254800148473887186 5081480 168 18340752841352714933 54076057 255 17967805043015392125 563151 97 18041859303157024382 57527452 28 16630532846746781031 6058803 2 17829895330888724674 6371009 1 18188224182370753860 7164475 11 18264489473520213722 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 624.96 16.73 4.85 1.71 12.19 8.24 0.3 -12.93 13.33 -0.62 -0.11 0.01 0 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1345.184 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 350.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 99 80 45 79 104 76 96 50 5 83 81 101 29 24 100 72 37 3 106 58 60 71 59 77 68 28 67 21 31 33 15 107 75 30 105 36 32 11 53 95 63 57 16 46 52 90 27 22 103 10 97 64 102 13 55 65 43 91 84 73 19 61 12 4 54 74 47 34 87 42 48 89 26 18 38 14 93 98 40 86 44 69 92 78 17 82 94 20 49 25 9 8 85 70 6 35 41 23 62 88 7 51 56 2 39 66 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.12 10 -0.15 11 -0.24 13 0.44 14 -0.15 15 0.28 16 0.09 17 -0.15 18 0.81 19 0.11 2 -0.08 23 -0.15 24 -0.15 25 -0.15 26 0.63 27 0.14 28 0.04 29 -0.15 3 -0.43 30 0.28 31 -0.15 32 0.16 35 0.15 36 0.15 4 -0.02 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.43 7 -0.57 8 0.05 9 -0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 5 acceptor 1 7 acceptor 1 8 cation 1 9 acceptor 4 15 20 21 22 hydrophobe 5 2 28 29 31 32 rings 5 4 9 19 25 27 rings 5 8 10 11 12 14 rings 6 10 12 16 17 23 24 rings 32 0 0 0 0 0 0 0 1 1