2446553 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 17 16 8 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 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 20 7 11 19 14 19 34 6 8 12 9 13 8 10 21 10 22 23 15 16 24 25 26 27 28 29 17 18 17 30 18 31 32 33 20 35 36 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 30 31 32 33 34 35 36 6.9291 -1.6351 3.9548 3.69 -3.616 -4.3716 -2.7022 -2.7814 -4.2922 -3.4576 -0.042 -3.686 -5.2714 2.4436 0.6981 0.4541 1.9429 1.6991 4.351 5.6928 -2.2 -4.8735 -3.4081 -3.0294 -3.3695 -4.7039 -4.6966 -5.794 -6.0373 0.3235 -0.1064 2.5124 2.0183 4.1647 5.9319 5.7039 -1.0308 2.4598 -1.5434 0.0093 -0.8214 -1.1962 1.035 0.2942 -0.4553 0.6602 1.7237 -1.5982 -2.3871 0.5803 2.1464 0.7322 1.5737 0.1596 -0.9911 -1.3508 0.5853 -0.7336 1.2249 -1.1773 -2.6336 -1.587 -3.2967 -2.5398 -2.2608 2.9194 0.3943 1.9117 -0.6023 0.3722 -0.7682 -2.4149 0.6938 0.4497 1.0835 -0.6655 -0.884 0.2271 0.3633 -0.8159 1.4062 1.4744 0.1129 -2.1577 0.1786 -0.4072 -0.9883 0.9553 -1.2487 0.6948 0.0605 -0.5327 -1.6881 2.2813 2.4022 -2.9272 -1.9958 -2.5606 -0.0235 1.1293 -0.5935 -1.6546 1.8233 -2.1108 1.3918 -1.4891 -1.4254 -0.7841 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002554D900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.6146 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18272645796434808990 10498660 4 12685084921671155383 10670039 82 11819268949681637614 10803635 8 15864072061673896970 11046707 91 18341895168913345761 11370993 144 15697727995231707516 11578080 2 18340470253901288289 12633257 1 15984821588256308131 13103583 49 17632584850584299675 13583140 156 16987986194729921408 13782708 43 18266173926004256410 13862211 1 18113900442826971538 14178342 30 17417547825559528077 1420 369 18411420622010943530 14576447 43 18113901550733205546 14767858 380 17896058636653850340 15163728 17 11386365885682083640 15183329 4 11025790982392865888 15188451 53 17131825513146386703 15209294 21 10663811962808107424 15415430 10 18408886217976594580 15537594 2 18336552603375470810 17349148 13 17967821518251509352 17780758 139 17704072880577393731 1813 80 18337122201980328268 19377110 9 18130506431292234112 193927 3 18409740555474870470 19784866 170 13614524034954504712 19784866 240 18410013264887430263 200 152 17894917283101449424 20621476 21 17987252044867437830 20621476 91 17774708831934917178 21054139 6 18113901525301434314 21713013 43 17096084818122418243 22393880 68 16588016944076911473 23402539 116 18041283158478396832 235170 7 15864074277534415587 23559900 14 17749958880796555088 23598288 3 18341619179048202949 270888 7 9006791873341883235 2838139 119 10737290156013248286 314194 84 18187937161952473170 3472631 163 10881669235691212347 351380 3 18410858758842737534 3737641 26 18129385887067451278 4098825 35 13840259235240502489 46194498 28 16443916109739652263 5104073 3 17988373671117849017 559249 180 18412826855271966057 602551 16 17489872652372767446 6034566 193 11098114649644777391 6431902 208 18335420145275314466 7495541 125 17775560945299705592 76465 3 18410578400404523521 7808743 9 8718827574497570847 7970288 3 18338519741595079571 9953998 17 17917988339823817434 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 406.46 13.81 2.43 1.46 15.66 0.38 -0.29 -11.99 1.92 -1.28 -0.3 -1.07 -0.19 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 834.852 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 235.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 13 25 2 12 21 8 23 10 7 14 20 26 18 9 22 27 17 19 11 5 15 4 3 24 6 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.29 10 -0.15 11 0.1 12 0.14 13 0.14 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.2 20 0.35 21 0.15 22 0.15 23 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 4 -0.55 5 -0.14 6 -0.14 7 0.1 8 -0.15 9 -0.15 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 3 acceptor 1 4 donor 6 11 14 15 16 17 18 rings 6 5 6 7 8 9 10 rings 20 0 0 0 0 0 0 0 1 2