54680440 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 11 11 12 12 14 14 15 16 16 16 17 17 17 9 29 10 13 7 10 18 13 16 21 7 9 11 12 9 10 13 14 19 15 20 15 22 25 17 23 24 26 27 28 1 1 2 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 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 -0.4671 -0.751 -2.7833 1.2971 -2.7789 1.4887 2.0933 -0.7327 0.0189 -0.0759 2.3126 3.4817 -2.2023 3.7007 4.2844 -4.2054 -4.6808 1.762 1.8939 3.9447 -2.1915 4.3255 -4.4207 -4.7164 5.3631 -4.4831 -4.1701 -5.7575 -1.4342 1.9583 -2.8093 -0.9701 -1.7973 0.3816 0.6045 -0.6459 -0.4421 0.6777 -1.7816 1.7392 -0.7708 -0.3813 1.6192 0.3656 0.5911 1.6609 -2.6927 2.7345 -1.7456 0.816 2.5069 0.8826 -0.3549 0.2748 1.3789 2.6111 1.8222 1.9182 0.3461 -0.1008 1.1467 -0.1493 -0.7533 0.0724 -0.0937 0.1301 0.1857 -0.0487 0.1243 -0.2063 0.2421 0.0125 -0.1527 -0.8581 0.1031 -0.2707 0.252 -0.3353 -1.4597 0.0545 -1.8907 -0.6505 -0.2394 1.1424 -0.0857 -0.0074 0.4308 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03425B7800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.4842 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17257934789405366631 10608611 8 18266457783758952912 10967382 1 18411419484208477000 11132069 177 18270958059408424216 11471102 20 18411979139711135228 11543360 7 15267060397507115344 12236239 1 17489307456573423617 12500047 106 18339919441271100936 12730499 353 18334577889830563831 13140716 1 18268711787191574258 13380535 76 18341893004640173310 13464514 151 18265050224429247677 13583140 156 17023449958372231193 14911166 2 18413111645662684246 15099037 51 18411138017927293646 15196674 1 18410855481613554294 15219456 202 18334299772927493555 15375358 24 18410292514469740280 16945 1 18341620312987529946 18186145 218 18272381887858092120 200 152 17846776291096077021 20645477 70 18271525303765074646 231179 274 17822000978671230069 2334 1 17980762954678033682 23402539 116 18272362084011914332 23402655 69 18273211997578045132 23493267 7 17967813872587172056 23559900 14 18271806861348353424 25 1 18410005507881094599 2748010 2 18125729130372905374 335352 9 18410855422053952134 34934 24 18339072787695943672 4072396 5 18264752299606260074 495365 180 17417517116664635928 4990 188 17989489619026193284 5104073 3 18334856147270271664 633830 44 18343301435906177837 69090 78 18411412938319738862 8272917 22 18199470965707761999 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 322.28 7.88 2.24 0.74 3.46 0.67 0.01 -3.81 -0.86 0.01 0.08 0.41 0.01 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 692.278 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 177.1 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 4 3 2 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 -0.53 10 0.62 11 -0.15 12 -0.15 13 0.62 14 -0.15 15 -0.15 16 0.3 18 0.37 19 0.15 2 -0.57 20 0.15 21 0.37 22 0.15 25 0.15 29 0.45 3 -0.57 4 -0.55 5 -0.73 6 0.03 7 0.12 8 0.03 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 8 anion 6 4 6 7 8 9 10 rings 6 6 7 11 12 14 15 rings 17 0 0 0 0 0 0 0 1 36