69736146 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 16 8 7 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 18 19 12 8 10 11 7 12 35 24 44 45 7 8 9 25 10 26 27 28 11 29 30 31 32 33 34 13 14 15 16 36 17 37 18 38 18 39 20 21 22 40 23 41 24 42 24 43 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 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 6 7 9 8 25 2 1 7 4 6 10 26 3 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 -3.8599 2.7696 5.0856 2.6911 -5.6375 4.5791 4.0961 4.3052 6.1095 4.4324 6.4222 2.1362 0.6657 -0.0574 0.008 -1.438 -1.3728 -2.0957 -4.3934 -4.1253 -5.0745 -4.5386 -5.4876 -5.2198 4.134 4.6526 3.2485 4.7145 6.527 6.4998 5.0916 3.5352 7.0017 7.0047 2.0902 0.4362 0.5374 -1.9852 -1.8622 -3.6009 -5.291 -4.3248 -6.0172 -5.4439 -6.1317 -2.0826 -2.4902 1.9203 -0.3459 3.55 0.967 -0.0597 2.2807 0.9591 0.6473 1.5916 -1.5563 -1.6856 -2.5447 -0.9478 -2.6659 -1.0687 -1.9279 -0.4028 0.2106 0.2965 1.5232 1.6092 2.2226 0.8657 -1.0002 2.4645 3.1602 -0.0477 1.5831 0.0473 0.8786 0.9279 2.5111 0.4149 -3.1244 -0.2925 -3.3392 -0.4935 -0.3165 -0.1648 1.99 2.1438 3.9953 4.0573 0.4734 -0.6913 -0.8269 0.1895 -0.5045 1.1005 0.0679 0.3868 1.1019 -1.2516 -0.2559 -0.2064 -0.0397 -0.8672 0.9445 -0.7108 1.101 0.2734 0.1801 -1.0438 1.1764 -1.2712 0.9489 -0.2749 2.0928 0.1582 0.1626 0.8975 1.2007 1.914 -1.8892 -1.8387 -0.9071 -0.1254 0.4882 -1.6428 1.6298 -1.3661 1.8831 -1.8369 2.1368 -2.2293 1.7333 -1.3916 0.2175 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042816D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.5178 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113625590605143081 105312 117 18202283636415649095 10692045 39 17822002065688652066 10763959 59 18409739486756046692 10981352 41 10881984778280293793 11101153 10 18121217851475703231 11796584 16 10159436300627952274 12107183 9 18188756246560391066 12390115 104 18412271652933404455 12403259 415 18337965497582207887 12422481 6 17749102283960287636 12596602 18 14923945682035789404 12633257 1 16153708786159503174 12760667 363 8862946074156742123 12769317 202 18272646853117680442 12969540 114 17131834304237812774 13167372 99 18334010623313749448 13690498 29 16844150446037993847 13740256 8 8935006970845575466 13785724 45 18047462328413397898 14123256 34 7997969102521896256 14251764 30 9295281746874569909 14251764 75 18053951654572086497 14347329 18 18341325656249799400 14739800 52 18187915175593022083 14848178 5 9655575201679027925 14848178 96 18342454794878396395 14950920 106 13984673546529784493 15183329 4 18410853295723471648 15519825 34 16443930357127452929 15604295 49 18124314072458550304 17780758 139 12324233950131158743 17959699 21 18411982455336437922 193927 3 8286207158064661538 20691028 202 18268718221248191241 20715895 44 18340201886767898448 21033648 29 18041008293435184379 21196832 93 10663521751968481232 21279426 13 18273222975931107070 21302155 148 18334298673352854829 21304253 335 18333739013090915071 21401589 2 18334019376446672963 21774942 28 17346323648830517304 21859007 373 18340483379626052900 22849339 104 15122925380247840757 22956985 138 16455468885500397419 23559900 14 18129664076135996558 25122255 55 9583516516935704073 270888 7 18338514136978697653 2748736 6 18411410700700202561 2838139 119 18412819209517996724 2916195 48 18334579014853662723 3459 39 18340753923277979688 3862424 121 12893919610611257101 392239 28 16008753524044855557 4015057 19 14835839668172106394 4144715 1 18260275156751326874 44249763 50 17845359102212064018 465052 167 11025799782327129450 474113 269 11675174696210280513 484985 159 9151181965547804079 5104073 3 18040716935543976187 60123966 16 18058170509918898910 636775 72 18050848025325996608 7808743 9 18409444795827382059 7918774 8 11170185424340685584 7970288 3 9294748471114064204 999808 66 12252166460625730968 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.95 17.01 3.48 1.22 7.7 0.48 0.01 16.25 0.72 -3.03 -0.73 -0.17 0.15 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1025.851 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 15 13 20 11 21 5 7 17 4 16 14 10 19 8 9 6 3 12 18 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.2 10 0.27 11 0.27 12 0.54 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 3 -0.81 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 7 0.3 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 13 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 7 3 6 7 8 9 10 11 rings 24 2 1 1 0 0 0 0 1 2