2854806 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 8 8 7 7 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 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 22 22 12 14 5 6 10 11 16 33 7 23 24 8 25 26 9 27 28 9 29 30 31 32 11 12 14 13 15 17 15 18 19 34 35 20 36 21 37 22 38 39 21 40 41 42 43 44 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 0.7236 1.4562 -1.493 -1.0994 -2.4186 -2.0059 -2.8567 -2.4365 -3.425 -0.2741 -0.0893 0.8872 2.2452 1.2831 2.4361 -2.1134 3.3508 3.7337 -3.1282 4.6419 4.8331 -4.2508 -1.9536 -3.2956 -2.8637 -1.2584 -1.9961 -3.6059 -2.8942 -1.5621 -4.3667 -3.6553 -0.8162 -1.6456 -2.6457 3.228 3.9093 -3.5639 -2.6221 5.4981 5.8384 -4.8061 -3.8537 -4.9523 2.4099 -2.8096 0.9062 -1.925 0.89 1.5344 2.3145 2.9697 3.0238 0.2943 -1.0224 1.2096 0.6431 -1.6098 -0.7175 -2.1997 1.4822 -1.2446 -3.2026 0.9548 -0.407 -3.494 0.4469 0.2796 0.9601 1.5328 2.8818 2.2954 3.409 3.5835 2.5459 4.0665 -2.7358 -2.6078 -1.2935 2.5479 -2.3035 -2.821 -4.1422 1.6066 -0.8173 -2.5818 -3.9108 -4.2179 -0.3424 0.4999 0.0151 0.4711 1.1491 -1.2035 1.4838 -0.9073 0.2562 0.0611 0.2735 -0.1464 -0.1111 0.3092 0.1089 -0.5099 -0.3007 0.1403 0.0287 -0.2691 -0.0489 -0.9576 2.0383 0.9032 -1.5741 -2.0059 1.8603 2.2828 -1.8007 -0.6625 -0.0401 0.5013 1.0175 -1.4143 -0.8079 -0.4742 0.3103 0.9605 0.2823 -0.4163 -0.0244 -1.1979 -1.8886 -0.5314 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B8F9600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.7394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18340769346563925271 10967382 1 18119810205898563680 1100329 8 18047745997495553354 11045515 52 18119524594984703519 11578080 2 17631440331999446001 12236239 1 17629472008860596505 12403260 363 18262793086181878768 12788726 201 18264762328033591178 13004483 165 18197209459168156967 13134695 92 17624413482642171567 13140716 1 18193851567894457129 13540713 5 18261108569965020946 13583140 156 16515679992813868200 138480 1 16536793639517993263 14178342 30 18339347635284993816 15309172 13 18193563259398282209 16087824 20 18410573990770530821 16945 1 18192991522352749090 16988056 13 17617915360664189447 17138139 8 17697272375980802165 17357779 13 18193826261715319839 18186145 218 18196939872755763276 19591789 44 18264775346005124682 20261772 1 18337689567085971331 20510252 161 18268709596531360920 21202864 24 18342472417450933019 21236236 1 18410857694107345606 21307412 95 17627250970003645446 21478907 32 18338514261195158655 21501502 16 18408325505869855106 21641784 216 18116162236333106053 23227448 37 18410575050524932444 2334 1 18336267950597292186 23402539 116 18268991066949808279 23419403 2 17344897740672386889 23558518 356 18333735740600368970 238 59 17103647005289263477 25147074 1 18260548944310817018 2748010 2 17326605904750669014 283562 15 18337387270060817354 335352 9 18120655730551378846 350125 39 18338523057193300384 495365 180 17831841470254002917 5104073 3 18410848868403039016 633830 44 17483965878329763917 7164475 11 18339642342797655790 7471813 234 17555734666425139039 7832392 63 18338235964652268722 81228 2 18189334752346826593 8272917 22 17692533308665851325 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 431.05 8.05 4.32 0.98 5.38 1.39 -0.06 1.05 0.64 -6.56 0.44 -0.83 -0.34 -1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 920.656 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 237.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 6 10 8 11 5 4 9 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.57 10 0.11 11 0.11 12 0.47 13 0.09 14 0.47 15 0.09 16 0.37 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.84 33 0.4 36 0.15 37 0.15 4 -0.87 40 0.15 41 0.15 5 0.37 6 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 cation 1 4 cation 1 4 donor 6 10 11 12 13 14 15 rings 6 13 15 17 18 20 21 rings 6 3 5 6 7 8 9 rings 22 0 0 0 0 0 0 0 1 3