54407030 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 40 41 42 43 44 45 46 47 48 49 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 9 10 6 8 9 9 10 11 6 34 35 7 25 10 13 12 26 27 14 28 29 16 30 31 15 17 18 32 33 19 20 36 37 38 23 39 40 41 42 21 43 22 44 24 45 24 46 47 48 49 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 6 3 5 7 25 3 1 7 6 10 13 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -3.5018 1.014 -2.3643 -1.3155 -1.5367 -1.2618 0.0011 -3.4533 -2.4842 -0.0217 -1.4285 -3.0325 1.133 -1.297 2.2753 -2.5761 1.1918 -1.4355 2.4519 3.1754 3.5288 4.2522 2.2567 4.4289 -1.2805 -3.7968 -4.3053 -2.4019 -0.6599 -3.8913 -2.2394 -2.0531 -0.3231 -0.853 -2.4438 -1.6629 -3.3506 -2.3636 0.3429 -1.33 -2.4158 -0.6649 1.7588 3.0536 3.6661 4.9533 2.2022 3.1965 5.2672 1.1416 1.3859 -0.8274 1.2803 -1.4512 -1.4752 -0.7533 -1.6792 0.5718 0.7337 2.7308 -2.5841 -1.3627 3.4171 -0.4801 -1.8039 -2.8195 4.9301 -0.02 -0.1084 0.8122 0.7236 -3.5459 1.1839 -2.5159 -2.2842 -1.0674 2.9743 3.1085 -3.2049 -3.2774 3.0364 3.1756 -2.0313 -1.8809 -1.2363 -1.1053 -2.4908 -3.4229 5.3817 5.2089 5.3541 -0.3008 -0.4611 1.1708 1.0127 -4.63 -3.0977 1.8318 0.1927 -0.8229 -0.2753 -0.6077 -2.4212 -0.9842 -0.6458 0.1884 -0.2127 -0.71 -0.7068 1.3401 -0.2668 0.6475 0.058 2.5648 -0.1927 0.5562 1.3629 -0.9404 1.6693 -0.6341 0.1697 0.6707 -0.6794 -0.6585 0.5037 -1.1498 -1.3914 1.623 1.043 1.3436 1.0906 -2.9067 -2.5966 2.3607 2.8969 3.3902 -0.486 1.5475 0.157 -0.0954 2.1523 -1.9619 2.6852 -1.4115 0.1708 0.4719 0.9091 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033E2F7600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18341886377094139968 10498660 4 18340758299823696092 10906281 52 18261118495544498551 1100329 8 17689714590037272212 12403260 363 17765697041386627741 12633257 1 17898024657417194819 12788726 201 18334286540344530745 13140716 1 18338516455565030037 14081887 123 18410009918622668753 14178342 30 18336261233099999932 14223421 5 18339360764667889814 14787075 74 17028823426737825706 14790565 3 18193286405701218476 14955137 171 18050021170257051294 16945 1 18409724028377379789 18981168 100 16199849740047964418 19784866 170 18409733979800942387 20344682 10 18338517559381966894 20510252 161 18341891935230369648 21033648 29 17632576093436341939 21524375 3 17548407112435685989 23419403 2 15977451686374593853 23558518 356 18049994498625882431 23559900 14 18261957336669486318 34934 24 18411409610263436079 350125 39 18052258397209661180 3797600 57 17387985411137244082 469060 322 18126834126352509651 568465 68 18116156760324071611 7097593 13 17609755532043950330 81228 2 18188494558270658861 9981440 41 17982415318648440624 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.23 6.64 4.59 1.63 3.97 3.94 0.45 -0.28 1.83 -2.9 1.03 -0.53 -0.68 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 977.137 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 8 11 10 2 6 4 5 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.62 11 0.3 13 -0.03 15 0.03 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.3 24 -0.15 3 -0.66 34 0.36 35 0.36 39 0.15 4 -0.42 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.99 6 0.71 7 -0.12 8 0.3 9 0.69 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 23 hydrophobe 1 5 cation 1 5 donor 6 15 19 20 21 22 24 rings 6 3 4 6 7 9 10 rings 24 1 0 1 1 0 1 0 1 1