57274504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -1 3 -1 5 1 6 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 5 5 6 6 10 11 8 9 12 14 16 17 10 18 11 13 13 19 20 15 21 22 23 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 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 -1.4836 -1.8685 -3.2649 -2.8766 -1.3365 -2.4811 1.6388 3.0985 0.829 -0.5361 -1.0916 1.0834 -0.2819 3.9196 4.6515 3.4616 3.2662 1.2648 1.7032 -0.7001 3.924 5.2268 4.6887 2.2836 2.1214 -1.0541 -0.8935 1.7036 -0.9035 -0.4768 -0.3368 0.6574 0.5271 -0.7376 -1.7414 -1.8718 -0.1798 0.9021 -1.2188 0.5067 1.6431 -2.6331 -2.8643 -1.0106 0.9472 1.7558 -0.99 1.1652 0.6737 -1.481 0.1106 -0.2921 0.4804 0.7522 0.42 0.165 -0.0294 0.2859 0.0311 -0.5013 -0.7902 1.2957 1.4351 0.5709 0.3289 -0.1187 -1.2029 -1.7083 -0.1226 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0369F08800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.362 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18340194237394240476 12186901 62 18271816691895264132 12932764 1 17703781514402049218 13140716 1 18122899000122404938 13380535 21 18126573322973798922 14577589 140 12175630567874183986 14614273 12 18262231097699894741 16945 1 18340475751078748634 18186145 218 17060336323512064234 20510252 161 18343304768969624016 21501502 16 18267580200368366234 2334 1 17690832780504432754 23402539 116 18340483456445139734 23559900 14 17984712113358034190 25610 137 18260551155549184954 2748010 2 18197774393195917954 353137 74 18334009510379194850 53812653 8 18408040719315266162 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 275.25 6.21 2.08 1 5.69 0.72 -0.12 0.53 -1.45 -1.31 0.03 -0.24 0.16 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 572.666 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156.8 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 11 9 10 2 6 3 8 12 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.52 10 0.13 11 0.13 12 -0.15 13 -0.15 14 -0.29 15 -0.3 18 0.15 19 0.15 2 -0.52 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.52 4 -0.52 5 0.91 6 0.91 7 -0.14 8 0.28 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 anion 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 6 7 9 10 11 12 13 rings 15 0 0 0 0 0 0 0 1 1