31200 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 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 8 1 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 2 3 4 5 10 16 17 8 8 11 11 12 15 12 13 14 18 14 19 20 21 22 23 24 25 26 27 28 29 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 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 2.662 2.7595 1.5929 4.0939 2.752 -4.6492 -4.3622 -3.907 -1.6351 0.243 -2.5008 -0.2594 -0.6155 -1.9911 -2.1492 4.3109 3.6552 0.3974 -0.2218 -2.632 -1.3165 -2.6429 -2.7795 5.2345 4.415 3.4834 3.7042 3.2971 4.6545 0.4477 0.0761 -0.8586 -0.7094 1.352 -1.0977 1.0753 -0.0875 0.8271 -0.6631 -0.2666 0.6284 -1.7578 -1.559 2.2246 -2.0549 2.4236 1.4906 -2.7659 -2.4369 2.9401 2.3925 2.5102 -2.4077 -2.1211 -2.6853 3.0241 3.0527 2.043 -2.149 -0.2369 0.3905 0.2677 0.7727 -0.0675 -0.1879 -0.0777 0.0345 0.2748 0.0401 0.1522 0.2811 0.1633 -0.095 -0.1232 0.5601 0.1543 0.3766 0.1718 -0.0789 -1.0578 0.7537 0.3423 -1.2088 0.2119 1.4718 -0.2584 0.3322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000079E000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.5594 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.379 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411978079049495928 12403259 226 18337947892331770596 12403259 415 18260543398896517733 12916754 54 18341896277162354531 13675066 3 18114181968631081115 14115302 16 18260839189231126510 15196674 1 18410853278670053305 15536298 74 18411980282251557232 16945 1 18335432304269063899 17802600 8 18409445856436241224 17804303 29 18337113354669334326 18186145 218 18201730534785086529 19786989 88 17346601919376346820 200 152 17703785899247017339 20510252 161 18341893000308458473 20645477 70 17988931089090089030 21524375 3 18262522472639675403 23402539 116 18340760464571382055 23557571 272 18054799643638654518 23559900 14 18413385441253615776 2748010 2 18050567640800519243 3286 77 18410572856039393164 351380 180 18341608200815628438 474 4 17168152298985242148 4990 188 17988928859817335527 5104073 3 18410012143605554793 537710 114 18260835933730253741 58051976 100 18343302582731498238 69090 78 18343578559838573471 7364860 26 18413107277913072098 9709674 26 18413111645283519022 9981440 41 17393056440670086568 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.22 8.68 2.27 1.02 1.27 0.5 0.63 -0.32 0.34 -1.08 -0.36 -1.1 0.25 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 635.497 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 196.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 28 9 30 32 29 21 14 31 17 36 27 23 20 4 37 24 13 10 33 19 5 12 3 18 35 11 26 22 34 15 16 2 25 6 8 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 0.08 11 0.13 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 0.28 17 0.28 18 0.15 19 0.15 2 1.49 20 0.15 3 -0.35 4 -0.55 5 -0.55 6 -0.52 7 -0.52 8 0.91 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 6 acceptor 1 6 anion 1 7 acceptor 6 9 10 11 12 13 14 rings 17 0 0 0 0 0 0 0 1 1