15811859 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 54 55 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 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 5 5 5 6 6 7 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 27 28 29 30 30 31 31 32 32 32 33 11 14 6 7 12 12 13 7 8 9 8 10 11 14 16 17 13 34 15 35 18 19 20 21 22 36 23 37 25 26 38 39 40 28 41 29 42 24 43 24 44 45 30 46 31 47 28 29 32 48 49 33 50 33 51 52 53 54 55 2 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 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 54 55 1.9836 -1.6417 -0.5916 -2.5635 0.9899 -1.2083 0.7498 -0.2493 2.2947 -2.6032 1.6939 -1.2823 -3.2173 -0.5015 2.4095 2.7332 3.1199 -4.6804 0.6372 2.1433 3.3026 3.9993 4.3861 4.8258 -5.1867 -5.5522 3.7239 2.8104 3.9699 -6.5648 -6.9304 4.4367 -7.4365 -3.161 -0.729 2.1012 2.7917 1.3711 1.0806 0.225 1.4382 3.5145 4.3416 5.0292 5.8115 -4.5197 -5.1726 2.6085 4.6779 -6.9591 -7.6094 5.4282 3.8585 4.5866 -8.5095 0.8368 -3.4263 0.1854 1.421 -1.3116 -0.8731 -0.0717 -1.82 -1.9119 -0.7552 0.8249 1.3145 0.3712 -3.0759 1.8585 -2.7201 -1.685 0.5092 -4.0587 1.9338 2.6876 -3.3029 -2.2678 -3.0768 1.0815 0.0669 3.7554 2.8969 3.6507 1.2112 0.1968 4.7857 0.7689 -1.5519 2.1276 -2.9065 -1.0617 -3.622 -4.3996 -4.9425 1.2893 2.6295 -3.933 -2.0928 -3.5308 1.4314 -0.3807 2.9707 4.3151 1.6568 -0.1474 4.9974 5.7148 4.4447 0.8701 -2.5436 1.3198 -0.6105 -0.851 -0.1736 0.0112 -0.7283 0.2944 -0.1193 0.2044 -1.3307 -1.0322 -0.2204 0.9448 -0.5184 -1.1673 0.9814 -0.0379 1.2131 0.8275 -1.1535 -1.1144 1.034 -0.0139 1.1291 -1.033 0.9723 1.5844 -0.3967 1.3012 -0.8608 1.7816 0.3064 0.684 -1.5283 -2.0323 1.8095 1.8914 0.277 1.713 1.3401 -2.2163 -1.9301 1.8915 0.0273 1.9132 -1.9484 2.6497 -0.8852 2.2098 -1.6354 1.3671 1.8002 2.8116 0.4403 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F1451300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.6358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17682664474372671321 10165383 225 18261683661654299804 10439779 11 18117835508658671731 1100329 8 18335423443636208907 11399939 17 17631998832209071510 11578080 2 18264784322544834986 12035758 1 18262220141781869314 12166972 35 18201156529591029523 12522641 24 18341055134178204025 12741549 16 17914883250425952122 12788726 201 16684544942991854348 12925494 130 18266456693074578664 12930653 34 18049440649924562522 131258 43 17913796946055194254 13140716 1 18261117387158736171 13383668 362 18260827159101889378 13533116 47 18410857646630902197 13540713 4 18189071939177655507 13878862 14 18336811027774608421 14068700 675 18199186183289702850 14739800 52 17917986226378817097 14849402 71 18411986844940960856 14955137 171 18197784297295674166 15230672 131 18120653790028657196 15297060 5 17975157605692945820 15927050 60 18265899236094658910 17980427 26 18129931408164703828 20028762 73 18339360765222492623 21927370 108 18053946148344599258 22182313 1 17604131658795400509 22311459 1 18263362499734903547 23559900 14 17822302266606286271 24180151 40 17758649510770547706 24771293 8 18342446011918403874 249057 25 17704073950678605657 283562 15 17759811334548588294 3178227 256 18115882810435999499 3411729 13 18335416915728517456 350125 39 18261116210274075389 469060 322 17759249496959295288 5104073 3 18335991930540433883 513532 50 17703793630657713724 5385378 56 18411979200141929376 5912855 24 18129655452447932231 6004065 56 18339921520083446654 67856867 119 18342735213456662917 9896288 288 17615685572283706224 9962374 69 18341603803223324655 9981440 41 18051688047185779794 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 657.42 13.78 5.66 1.58 28.79 1.22 0.13 6.18 -1.56 -12.05 -2.4 -0.76 0.47 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1479.733 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 4 7 14 12 13 3 2 15 8 11 10 5 9 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.57 10 -0.11 11 0.57 12 0.4 13 0.14 14 0.6 15 0.09 16 -0.15 17 -0.15 18 0.03 19 0.06 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 0.29 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 0.15 35 0.06 36 0.15 37 0.15 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.05 50 0.15 51 0.15 55 0.15 6 -0.2 7 -0.24 8 -0.09 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 3 3 4 12 cation 5 3 5 6 7 8 rings 6 15 20 21 27 28 29 rings 6 18 25 26 30 31 33 rings 6 3 4 6 10 12 13 rings 6 9 16 17 22 23 24 rings 33 0 0 0 0 0 0 0 1 2