5360697 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 8 7 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 18 42 5 11 16 4 6 7 9 5 8 20 10 21 11 22 23 12 24 25 13 26 27 14 15 14 28 29 30 31 13 32 33 34 35 17 18 36 37 38 39 19 40 19 41 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 2 1 1 1 3 4 6 7 9 1 1 4 3 5 8 20 1 1 5 2 10 4 21 2 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 4.3673 -2.2558 -0.5659 -1.6576 -1.8269 -1.0619 -0.4527 -1.3787 0.7581 -0.5255 -1.4103 -0.1677 -1.2215 0.7523 1.9925 -3.6699 1.9629 3.1875 3.1738 -2.6086 -2.5958 -0.3067 -1.9551 -1.402 0.3017 -0.4743 -2.2064 -0.5417 -0.4966 -1.8794 -0.4863 -0.1509 0.8251 -0.9511 -2.1843 2.0436 -3.8899 -4.2967 -3.9912 1.9625 4.0961 5.0906 0.146 -1.7882 0.6133 0.575 -0.8801 -0.2851 2.0801 1.5649 0.0206 -1.3926 -1.7126 3.0744 2.9898 -0.9353 0.3533 -1.6171 -1.4839 -0.2045 -1.1179 0.9047 -0.9205 -0.337 0.1634 2.3722 2.1885 1.2964 1.5353 -2.4896 -1.0408 -2.2495 -2.2719 4.0916 2.8907 3.6593 3.3412 1.0478 -0.647 -1.7286 -2.3985 -2.2082 -1.5586 -0.3335 -0.8982 -0.2229 -0.7069 0.3963 0.8693 -1.8732 -1.2059 1.5452 -0.1884 1.521 -1.4226 -0.0784 1.0207 0.8536 -0.7754 -0.5587 1.3103 -0.3161 0.7303 -0.0468 1.6529 -2.6682 -2.3282 -1.6769 -1.9921 2.1015 2.2639 1.5693 2.5611 -2.2574 -1.2332 -0.4866 0.3478 1.8449 0.6293 -1.6089 -1.015 0.333 -1.2569 2.1216 1.0984 -0.4587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051CC3900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.5218 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 32.12 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17749938986708077951 10948715 1 17837782127109388065 11578080 2 18266434651102689173 13024252 1 17603874385674337887 13027679 85 17970646291833864121 13132413 78 18334864909378185441 13299463 15 17458611337481981990 13538477 17 18337668594750238432 13583140 156 16984862491239415410 13681431 1 17839996857176269253 141345 1 8243114514217182633 14142880 1 18334859381396865140 144361 1 16083345633839075063 14617773 55 18261104119756351762 14817 1 14159508410553723509 15906896 17 18195524792563419041 1601671 61 18342168935288618143 16945 1 18200319809932414081 19868273 325 18413108380965241098 200 152 18186512228952885470 20525323 117 18334298630571720362 21296965 67 18341044233076381319 21524375 3 17835238943803099088 21731228 192 17690844462704714736 22112679 90 18128277729469443961 229495 10 17243005753445201853 2306618 200 17385721396373057518 23236772 104 18260838068001783440 23402539 116 18413671322355426454 23419403 2 17841677933415031897 23557571 272 18270948116511804362 427121 178 16841383838553792713 430814 3 17691964864931871793 5845 1 13165262076111191493 6786 2 17124548716848406633 7364860 26 17838049673802270935 81228 2 18411139099805436625 90525 40 18122340168958003030 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 380.16 4.59 2.83 1.62 4.01 2.22 -0.05 -2.14 -0.65 -1.83 0.39 -0.3 -0.1 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 829.533 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 201.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 0.14 11 0.27 14 -0.14 15 -0.15 16 0.27 17 -0.15 18 0.08 19 -0.15 2 -0.81 3 0.14 36 0.15 40 0.15 41 0.15 42 0.45 5 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 cation 6 2 3 4 5 6 11 rings 6 3 4 5 9 10 14 rings 6 3 4 7 8 12 13 rings 6 9 14 15 17 18 19 rings 19 3 3 0 0 0 0 0 1 3