70635291 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 16 9 9 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 13 13 13 14 14 14 8 9 12 12 12 15 25 15 8 11 13 12 16 10 11 14 15 17 18 19 20 21 22 23 24 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 8 1 7 12 16 3 1 10 9 14 15 17 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 0.1318 3.7639 2.424 3.1307 -4.3054 -3.0659 1.0158 1.5379 -0.8725 -2.238 -0.2567 2.7384 1.8274 -2.6189 -3.2122 1.775 -2.2766 -0.6623 2.5332 2.3941 1.2057 -2.7595 -1.8707 -3.5739 -4.9372 -1.2957 0.2877 -0.654 -1.7816 -0.99 0.629 1.1817 -0.0908 -0.0791 -0.4012 1.109 -0.5693 2.3778 0.4648 -0.1884 -0.0156 -1.4551 2.0234 2.3454 2.4861 3.2703 1.5168 0.4045 0.1243 -0.8352 -0.5478 -0.098 1.3456 -0.385 -0.348 -1.3438 -0.2526 -0.7602 0.2117 0.7026 0.2717 0.0419 -0.2959 1.9015 -0.4437 -1.8264 1.0059 0.6805 -1.1324 0.6342 -0.4256 1.6277 2.6995 2.3187 -1.0823 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435CF1B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.7387 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18341615893207687134 124424 183 17676483930249186835 12932764 1 17894641382559590515 13296908 3 18113905926903998898 13296909 8 17060056987075613217 13571099 22 18408882919151483022 13581323 91 16415480449901544671 14144814 61 18342181059095064890 14251717 144 18411699910939042870 14993402 34 18342179977106249822 15219456 202 17968659435857950653 15653759 3 17095532807165889225 16945 1 18409741650744161482 18186145 218 18411704291911082413 200 152 18131347527690848159 20201158 50 18260831488027684571 20279233 1 17385725819793766306 20645477 70 18335137635216383423 20671657 53 18408887304445006548 20715346 28 17531817977258575217 21501925 9 18343863337771403987 21639500 275 18269549597434376125 23388829 49 18201723924719654664 23402539 116 18272090431820575286 23526113 38 17748824077358697858 23557571 272 16517386606748370489 23559900 14 16370725929263861784 2748010 2 17978242869573688492 3248919 1 17988655107191777391 57812782 119 18114178657496106455 6049 1 17168439254208574257 7364860 26 18269555103856840488 74978 22 18336834172909676195 7615 1 17988374731800970153 77492 1 17775575251318660393 81228 2 17900260797695754448 81539 233 17970912391324014708 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 274 6.31 1.64 1.19 1.78 0.49 -0.36 -1.28 0.18 -1.19 0.23 0.79 0.13 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 548.8 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164.2 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 11 4 8 15 10 1 16 3 9 14 7 13 6 5 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.33 10 0.2 11 -0.05 12 1.02 13 0.37 15 0.66 18 0.15 2 -0.34 25 0.5 3 -0.34 4 -0.34 5 -0.65 6 -0.57 7 -0.84 8 0.6 9 -0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 14 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 3 5 6 15 anion 5 1 7 8 9 11 rings 15 2 0 2 0 0 0 0 1 1