72104 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 7 8 9 10 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 14 6 9 12 7 14 21 8 13 6 7 8 10 9 11 20 22 23 24 15 16 25 26 27 14 28 29 17 30 18 31 19 32 19 33 34 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 30 31 32 33 34 -3.0577 -1.4976 -2.8346 -0.205 -0.7139 -0.4044 -2.075 0.1969 -2.5101 0.8328 1.6416 -1.5955 -1.5813 -2.5243 2.0443 2.5856 3.4024 3.9437 4.3521 -3.4613 -3.6517 1.4692 1.4049 0.5839 -2.5262 -1.5921 -0.7469 -1.8962 -1.6555 1.339 2.2911 3.72 4.6835 5.4094 -3.0339 2.469 -0.7567 -1.9406 0.3801 1.7119 0.3513 -0.7506 1.6527 2.3496 -0.5443 3.9087 -2.1881 -2.046 0.4321 -1.3285 0.6256 -1.1348 -0.1577 2.0574 -0.6 1.6638 2.8241 3.1424 4.2441 4.1817 4.3567 -1.5466 -3.2177 1.006 -2.0899 1.3735 -1.7439 -0.0097 -0.7094 0.055 -0.5832 0.5777 0.1751 0.3869 -0.253 0.2889 -0.3719 0.8933 0.0207 0.1557 0.971 -0.2018 -0.8861 0.6773 -1.1384 0.4251 -0.4828 -0.6922 -1.1662 1.4577 0.0909 1.6094 -0.3094 1.2139 -0.3674 1.8029 1.3398 -1.48 1.3944 -1.8592 0.9362 -0.6821 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000119A800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.3947 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.569 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18261104128483572858 10411042 1 18267018547458495707 10616163 171 18411702050155022942 10967382 1 18049440344591429520 11578080 2 17462244107316656740 11640471 11 17896899667990385132 12054548 360 18268147741509581380 12173636 292 18123183511440644005 12403814 3 17677055650900749973 12553582 1 18339361997376595531 12788726 201 18409455764709437491 13027679 85 18337959003644137497 13140716 1 18339364162182024761 13538477 17 18334574603753314498 13583140 156 17559932382818912330 14081887 123 18340753914999385464 14178342 30 18191009133005940218 14790565 3 18196379121931755305 15420108 30 16967990265512901474 15442244 35 18189332360656963794 16752209 62 18337662014923612035 16945 1 18341326700074518697 17134986 127 17616538350076129901 17492 89 18335421223312554042 19591789 44 18410293589013580041 200 152 18261109729316319846 20510252 161 18340491066842078776 20645476 183 18119815707287530788 20905425 154 18198345250437527396 21029758 11 18266455593320402655 21452121 199 18193827365463742856 21524375 3 17972604277245881449 22182313 1 18122604309815770821 23184049 29 18339356469753133464 2334 1 18194679504366031137 23402539 116 18411130329545612758 23419403 2 17686292772650167388 23557571 272 18060136488707352904 23558518 356 18189060806717259410 23559900 14 18199461074994327570 2748010 2 18196075866964071385 3091708 16 9060661354295625009 352729 6 17907574727447064651 394222 165 17538846880174985913 4340502 62 16807311098654359377 532947 4 17404306690272952476 6438718 38 18059862727212324551 6992083 37 17895763876773710444 7164475 11 18409166597736924230 7364860 26 17620476148218543067 81228 2 18339377308733915905 9709674 26 18271248197329377110 9981440 41 17826521252095250160 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 370.2 6.02 3.63 0.94 5.62 1.38 -0.02 -1.51 -1.29 -4.1 0.42 0.27 -0.05 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 815.569 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 198.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 0.18 11 0.09 12 0.26 13 0.31 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 0.15 21 0.37 3 -0.49 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.7 5 -0.09 6 -0.33 7 0.06 8 0.45 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 5 2 5 6 7 9 rings 6 11 15 16 17 18 19 rings 7 3 4 5 7 8 13 14 rings 19 0 0 0 0 0 0 0 1 2