15051750 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 8 8 8 8 8 8 7 7 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 2 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 15 16 17 17 18 19 19 20 20 20 21 21 22 23 8 11 11 31 16 17 37 18 38 23 9 10 16 12 15 10 11 24 12 25 13 26 27 14 17 28 15 18 19 20 29 30 22 21 32 33 34 35 22 23 36 39 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 9 7 10 11 24 3 1 10 7 9 12 25 3 1 11 1 2 9 13 3 1 13 11 14 17 28 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 -1.0046 -2.3247 -4.0665 0.6093 2.3909 5.3647 -3.0112 -0.1664 -1.9179 -1.7392 -1.34 -0.959 -0.0451 1.1198 1.0214 -4.1018 0.3403 2.2742 2.081 -5.4026 3.228 3.3242 4.325 -2.0057 -1.6767 -1.6433 -0.3319 -0.2365 -0.4534 1.2401 -3.1953 2.0099 -5.9846 -5.9593 -5.2422 4.2144 -0.2325 3.2534 4.192 -0.81 -2.1562 1.8675 -2.9546 -1.6646 2.0032 0.7836 0.3243 0.0982 1.4467 -1.1181 1.5478 -1.6502 -0.7008 0.2649 1.249 -3.0502 -0.7596 1.1571 0.8923 1.086 0.1302 2.0137 -0.007 2.3219 1.6496 2.4464 -1.724 -3.7858 -3.4302 -1.7477 1.9026 1.8041 0.2097 0.4068 0.0755 -2.7964 -1.5511 2.7492 -1.5142 -0.1104 1.7114 -1.3439 2.1084 0.3005 -0.0661 -1.4843 0.5634 -0.0417 -0.1413 -1.3219 0.5452 0.3038 -0.7197 0.6505 0.0382 1.0955 -0.9284 -0.0159 -0.1373 0.8726 -0.3644 1.6364 0.589 -2.173 -1.3179 1.6241 0.2031 0.5316 -0.253 -1.7176 -0.1747 0.6319 -0.983 1.4951 -1.8035 2.5429 -1.176 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABE600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.2598 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.395 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18114467768892871712 10493431 412 18335985358391482056 10863032 1 18342744030650085546 10948715 1 18343871004156145566 1100329 8 17612597039162008723 12173636 292 18271238434535961924 12202030 40 13768752462247142170 12251169 10 18113896022524661674 12390115 104 18269009728819897664 12633257 1 18189047603750083763 12788726 201 17762352700387093631 12892183 10 17749115448235938169 13140716 1 18334013869544556522 13583140 156 17894920671857266969 13965767 371 18261680259444030436 14142880 1 18117834619315149500 14223421 5 18117279155700884101 14739800 52 18058712702775426840 14787075 74 18272929440934304873 15209294 21 18335982068726036800 15238133 3 17845931823596204504 15309172 13 18187357736182692294 15534591 1 18341894142653259524 15775835 57 18408041835911811096 16945 1 18190733133600614391 18785283 64 18267023856354448298 19784866 240 8790892903561122008 19862831 5 12823296788456670324 204376 136 18410014338318271181 20510252 161 18199475535173137170 20626108 58 11747517079990040337 20739085 24 18042699307547937772 21731228 192 18408045130051240402 21756936 100 18271801384848579408 221357 26 11527946721458221193 23184049 59 18113339686989876053 23402539 116 18053939829640585662 23419403 2 16952797364270007047 23558518 356 17686063094789480116 23559900 14 18052260596639338935 23566358 27 18199746951584971527 25147074 1 18337371825485053826 31174 14 17751072514234284130 427121 178 18129119852455107705 4340502 62 18336273396489437489 474 4 18340769252032109041 5104073 3 18188481506281986368 58807428 26 18187363242315104154 59755656 520 18410574020007224524 633830 44 18202006473607027205 7364860 26 18197785396759608335 76465 3 10953745533805292665 84936 31 17557412194087018279 9999458 23 18266748991110633094 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 428.15 8.07 2.79 1.37 1.83 1.77 0.1 -7 2.57 -0.83 -0.22 -0.02 0.17 -0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 942.914 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 64 65 12 40 26 23 60 11 58 66 2 46 52 9 8 50 54 30 48 21 38 68 18 19 62 27 14 61 55 25 34 7 4 59 51 45 17 20 15 5 6 37 67 49 63 36 32 10 53 22 29 31 47 44 42 28 35 69 13 41 57 56 3 39 33 24 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.26 10 -0.05 11 0.65 12 0.46 13 0.14 14 -0.14 15 0.1 16 0.57 17 0.28 18 0.08 19 -0.15 2 -0.68 20 0.06 21 0.09 22 -0.15 23 0.42 24 0.1 25 0.1 3 -0.57 31 0.4 32 0.15 36 0.15 37 0.4 38 0.45 39 0.06 4 -0.68 5 -0.53 6 -0.57 7 -0.36 8 -0.49 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 1 8 11 13 14 15 rings 6 14 15 18 19 21 22 rings 7 1 7 8 9 10 11 12 rings 23 4 0 4 0 0 0 0 1 3