7325596 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 35 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 14 16 16 17 18 19 19 20 20 21 21 21 22 22 22 23 24 25 25 25 17 9 11 15 7 9 11 11 15 29 10 14 9 13 15 12 26 17 22 16 27 18 28 19 20 18 30 23 31 24 32 23 24 25 33 34 35 36 37 38 39 40 1 2 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 8 9 15 13 27 16 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 -7.3732 -0.7651 -1.8563 2.5407 -1.4105 0.3033 -2.8196 0.9443 -0.482 -3.2259 -1.0625 -4.5821 1.8953 -3.7432 1.3665 3.322 -5.519 -5.0995 4.08 3.9746 6.1004 -4.9849 5.462 5.3566 7.5781 -2.5396 1.6134 -3.4731 0.5507 -5.8136 3.5991 3.4105 -5.642 -5.493 -4.1205 6.0303 5.8422 7.9972 8.0743 7.8192 0.7693 1.5775 -2.8589 -1.7272 -0.6094 -2.249 -0.2714 0.026 0.4312 1.0037 -1.9629 1.3286 0.9691 -1.2279 -1.3753 0.7925 0.3752 -0.9031 0.5572 0.8539 0.4503 2.7105 0.3872 0.6838 0.2691 1.7424 2.0112 -2.2057 -3.2228 -1.6527 0.5045 1.0349 2.681 3.2214 3.3273 0.2042 0.7334 0.8364 0.6269 -0.7896 0.1669 0.6018 -0.539 -0.1293 0.0187 -0.1964 0.0499 0.1219 0.2538 -0.3192 -0.2361 -0.2892 0.1959 0.4484 -0.0726 0.1111 0.1096 0.4783 1.2669 -1.1285 -0.0538 -0.6927 1.185 -1.2106 -0.1409 -0.7191 0.3385 0.8308 -0.351 0.8101 2.2413 -2.041 -1.5681 0.1319 -0.9629 2.093 -2.1815 -0.9789 0.7677 -0.2788 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006FC79C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 94.865 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 10 15 18041001726699311785 10165383 225 18342460327418830793 11578080 2 16517350112653843423 11646440 116 18060427940492568945 11719270 70 18411976923782797770 12236239 1 17967532394143740088 12390115 104 18271817774448919569 12403259 415 18271518779831227208 12596602 18 16370729257626555401 12788726 201 17845655841560879512 12838862 33 18341314648206616009 12969540 114 17418086620352886087 13533116 47 17845936226291213998 13685833 64 9151169857507332829 14251764 18 17822008718007066553 14856354 85 16805331019223871275 15131766 46 16155414193139488150 15183329 4 18333732416185009400 15196674 1 18410855417642913867 1601671 61 18335419058495432284 17138139 8 12535047707775425412 17980427 23 17676214567671166861 18608769 82 18339646741524739771 18681886 176 18337951290036082320 19611394 137 17750533939058875809 20281389 69 18260264153055416556 21033648 29 18200581592315553872 21150785 3 16200429174428447301 21267235 1 18338241573441954347 21279426 13 18270405979832853390 23402539 116 18272646878676558940 23559900 14 17988360472968333936 23569914 152 16335270814615614101 23569943 247 16915404103539076382 2838139 119 18410284822294375605 293599 30 18413670205911595891 3004659 81 18334861606959557630 335352 9 18341613745829573340 3411729 13 18261108513513638147 3545911 37 18412826880582879497 4015057 19 16199859686901662874 4073 2 17749398078231693890 4093350 32 17131561531312938223 4325135 7 18040716965692817861 5104073 3 18189903015944712489 5265222 85 18266185109718598324 5385378 56 18341621356448649619 542803 24 17821446880803550736 5486654 2 18342177765187568617 59755656 215 18271529715418985646 59755656 520 17385441054983500698 6669772 16 17917436393012970559 7226269 152 18202846564941615752 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 492.86 18.06 2.13 0.92 4.4 0.77 -0.03 -7.38 -0.19 -2.33 0.42 0.9 -0.16 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1065.458 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 275.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 5 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.11 10 -0.15 11 0.69 12 -0.14 13 -0.18 14 -0.15 15 0.62 16 0.03 17 0.11 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 0.14 23 -0.15 24 -0.15 25 0.14 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 0.62 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 3 acceptor 1 4 acceptor 1 6 donor 6 16 19 20 21 23 24 rings 6 5 6 8 9 11 15 rings 6 7 10 12 14 17 18 rings 25 0 0 0 1 1 0 0 1 3