57801461 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 23 23 24 25 25 26 27 27 28 14 6 10 30 8 18 20 13 14 31 26 28 7 12 11 14 9 12 10 15 16 13 17 29 19 21 32 22 33 23 34 25 26 24 35 36 37 38 22 39 40 24 41 42 27 43 44 28 45 46 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 6 2 12 7 14 11 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 1.64 1.0169 -2.3774 3.8865 -5.8949 1.1672 2.3516 -1.2644 -1.3944 -0.225 3.6629 -0.0381 4.5578 2.5169 -2.6158 -0.2996 4.1058 -3.5092 5.9094 -2.4637 -2.6768 -1.522 5.4716 6.3647 -3.3719 -4.7808 -4.4947 -5.7223 -0.0438 1.8004 4.3478 -3.5446 0.5969 3.4985 6.5959 -3.1202 -2.831 -1.4864 -3.6304 -1.5736 5.8521 7.4209 -2.4028 -4.981 -4.4114 -6.6286 2.9147 -1.3641 0.9628 2.3206 1.333 -0.0028 0.6228 0.214 -1.2649 -2.0148 0.0467 0.7664 1.1206 2.1058 -1.951 -3.4051 -1.2409 1.0368 0.9567 1.702 -3.3369 -4.0628 -1.4297 -0.3414 0.8957 1.252 0.973 1.1909 1.834 -1.9543 3.2216 -1.4482 -3.9826 -2.1297 1.7955 1.1845 2.7224 1.7924 -3.8501 -5.1396 -2.4303 -0.5162 0.7375 1.3581 0.8688 1.2598 0.5222 0.0639 0.8922 0.0963 -0.2246 0.217 0.1142 0.6217 0.4489 0.1711 -0.164 0.5036 -0.1636 0.281 0.5475 0.0017 -0.4002 0.0306 -0.3949 2.1563 0.3761 0.1039 -0.6371 -0.6343 -1.3458 0.5369 -2.1624 -1.558 0.6262 -0.1319 0.1416 0.7939 -0.2112 -0.4218 -0.3927 2.8648 1.9961 2.6455 0.4644 -0.0265 -0.8264 -0.8212 -1.8107 1.5976 -3.2381 -2.1507 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0371FAF500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.0624 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.935 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18334576811656856661 105312 117 18114176415539067655 10693767 8 17987222335982643519 107951 10 17603590720454821843 10835480 77 18341890853378892952 11135609 187 18341046311571657193 11582403 64 17531794776288126979 11725454 13 17531238410493183305 11991303 11 18041286538454706639 12236239 1 17703789184770742473 12293681 160 18131345272743555441 12422481 6 17972063537480822219 12555020 224 18412826863202420334 12643181 29 18409732846963668198 12969540 114 18188196637800875197 13540713 4 18126845130448631464 13911987 19 18335697209605189053 14747281 78 17758390778568575853 14790565 3 18195820561202425280 15183329 4 18411136905483369092 15420108 30 16837146221323437792 17349148 13 17988927743062638968 19958102 18 18335695087553949231 20775438 99 17124473185985861501 21033648 144 18340764935759463836 21033648 29 18260816086317867453 21033650 10 17058681511130971384 21133410 127 17683796988477532813 21236236 1 18410575128241019127 21279426 13 18411142420316719126 21307412 95 18128838377795551878 21344244 246 18199746947300774631 21521239 73 18059280011893306095 21859007 373 18042384873456648644 22393880 68 18334850662686737178 23559900 14 18271523195495372944 23576562 1 18041571354936703340 244849 19 17415825032382898491 24771750 20 15448609894013638175 335352 9 18410859837507029726 340366 18 18186808010365452316 350125 39 18338245975857357379 3729539 64 18264483992719807627 4015057 19 17988357169363185896 404807 14 14973525710996237662 4058900 60 18116714007082805921 4214541 1 18339368560471239098 4409770 3 18339360898239631107 484989 97 18339923844114064203 5104073 3 18342463686083133538 513202 73 17897458400381309651 559249 180 18334856130502176826 59755656 520 18409729556554216479 6669772 16 18340208483843875671 70251023 43 17267200850744405087 9709674 26 18122632914382832602 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.43 13.31 3.68 1.25 7.9 3.83 0.18 -6 5.16 -1.73 -0.52 -1.87 -0.66 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1243.153 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.9 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 12 3 2 9 11 4 6 8 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.1 11 0.03 12 -0.15 13 0.12 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.6 20 0.37 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.16 29 0.15 3 -0.57 30 0.4 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 0.1 7 -0.01 8 0.07 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 4 donor 1 5 acceptor 5 4 7 11 13 14 rings 6 11 13 17 19 23 24 rings 6 2 6 8 9 10 12 rings 6 5 18 25 26 27 28 rings 6 9 10 15 16 21 22 rings 28 0 0 0 1 1 0 0 1 5