5307839 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 35 16 8 8 7 7 7 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 2 2 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 12 12 14 14 15 15 16 17 17 18 18 18 20 20 21 22 23 23 23 21 11 15 13 16 23 11 12 13 12 15 18 19 9 10 14 24 13 25 26 11 19 27 28 16 17 29 30 20 21 31 32 33 34 22 35 22 36 37 38 39 1 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 8 9 10 14 24 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.6797 -2.798 -1.2379 3.4981 -1.9483 -4.3276 0.327 0.7019 0.0657 -0.3617 -1.608 -3.1541 -1.0789 1.7319 -4.1018 3.0746 1.3115 -5.5196 0.0192 4.0051 2.2421 3.5889 3.8902 1.2115 0.8084 -0.3489 -3.385 -2.8957 -5.0043 -3.8598 0.268 -5.425 -5.7128 -6.4055 5.0557 4.3267 4.8034 4.0951 3.0966 -3.6934 1.5043 -1.7109 1.5096 -0.225 -0.2701 3.3472 0.8808 0.2444 1.3822 0.8443 -1.0437 -0.6794 -0.0257 0.2685 0.3393 -1.2239 -1.1216 2.4689 -0.5011 -2.0643 -1.703 1.4725 1.774 -0.3079 1.024 -1.5557 -1.8266 0.7733 -0.5168 -1.519 -1.9715 -1.5096 -0.5437 -0.2257 -2.3464 0.8801 2.4962 1.0584 1.845 1.3085 -2.3221 -0.6318 -0.6511 -0.0356 1.7271 -0.7752 -2.0034 0.1781 0.1991 -0.4398 -1.6654 -0.1131 1.2982 -0.0774 0.4571 -0.0384 1.0345 0.5337 1.0683 1.1064 -2.0025 -1.1599 -2.5916 -2.6566 -1.3819 0.2868 1.6606 2.0252 0.4506 0.6474 -1.0448 0.2477 0.5679 1.5787 -2.1172 -2.3274 -2.6318 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050FDBF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.445 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.613 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17898581031321712130 10366900 7 18335989778334485353 11370993 70 17676491691439830779 11578080 2 18121466220201905868 12236239 1 18411706486745047732 12553582 1 18131342033704925269 12633257 1 16342265052898066914 12788726 201 18201730535317798009 13009979 54 18194956337010693930 13140716 1 17487326291006917991 13533116 47 18335417981165490539 13544653 18 17968099672912518963 13583140 156 18338785810887200021 14022347 108 17988656210924649820 14178342 30 17975115553894113882 14341114 328 18411987957110156594 14787075 74 18337680809584500384 15375462 189 18412258445665934481 1601671 61 17703240546022683569 16945 1 18040726869496966836 17138139 8 17978221991722761007 1813 80 18189621532257260846 18222031 100 17632574972523678181 19319366 153 18336263556656149574 20600515 1 17346590902437144488 20645477 70 17603579729369428582 20691752 17 18049979367504045528 21033648 29 15841554046489232347 21285901 2 16443337655418976959 21421861 104 18122082913475708025 22112679 90 18059559304857850916 229495 10 18187632575245209045 23559900 14 18042112172638401552 23566358 27 18262812744005151662 23598288 3 18055339250355177172 345986 75 18193544589344005467 34934 24 17987794253943588716 352729 6 17696469585688572825 392239 28 17982129519051321410 4072396 5 18059853910156168821 4340502 62 18042412489546929867 465052 167 18272374226269809215 59755656 520 18115879671268229588 7097593 13 17832990447082703450 81228 2 16484684832692797172 90316 7 18129658582724534761 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 456.44 8.05 3.15 1.95 5.6 1.53 -0.59 2.21 0.42 -2.58 1.85 0.18 -0.39 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 948.799 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 40 23 35 3 29 30 26 37 24 32 31 21 20 42 15 38 14 34 36 44 43 39 28 25 17 33 6 9 10 27 19 22 7 41 4 8 16 18 11 12 2 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.11 10 -0.07 11 0.21 12 0.57 13 0.57 14 -0.14 15 0.5 16 0.08 17 -0.15 18 0.27 19 0.49 2 -0.33 20 -0.15 21 0.11 22 -0.15 23 0.28 3 -0.57 31 0.15 35 0.15 36 0.15 4 -0.36 5 -0.47 6 -0.81 7 -0.56 8 0.28 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 acceptor 6 14 16 17 20 21 22 rings 6 2 5 6 11 12 15 rings 6 5 8 9 10 11 13 rings 23 1 0 1 0 0 0 0 1 1