6018 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 50 8 8 8 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 22 22 22 23 23 23 11 20 22 21 23 5 7 9 8 10 24 7 11 12 25 26 27 11 28 29 13 30 31 14 16 15 32 33 14 34 35 17 18 19 36 20 37 21 38 39 40 41 42 43 44 21 45 46 47 48 49 50 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 5 4 8 10 24 3 1 6 7 11 12 25 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 50 2.1525 -3.4368 -4.7281 1.2149 0.4822 2.7194 1.7447 1.4269 0.3675 -0.8914 2.0757 4.06 -0.9195 -1.5702 5.0926 -1.5533 -2.8528 5.3656 4.6099 -2.8323 -3.4803 -3.2163 -5.831 0.2649 2.8612 0.9341 2.2625 2.2229 0.9319 0.1098 0.9303 3.9341 4.4767 -1.6244 -0.7012 6.028 -1.0918 -3.3615 5.6301 6.2088 4.5124 4.195 5.5111 4.0135 -2.1516 -3.7649 -3.5867 -5.8164 -6.7542 -5.8116 -2.0472 -2.2015 -0.2002 1.8266 0.7351 0.2454 1.4253 -0.4663 3.0215 0.4454 -0.8704 0.6276 2.8016 1.4655 -0.511 -0.7763 1.2304 -1.0212 -1.6652 -0.9973 0.0032 -3.2148 0.1436 1.0889 -0.1137 1.1472 2.2759 -0.1875 -1.3358 3.3376 3.8607 0.975 1.4785 3.6063 2.8692 -0.1156 -1.5742 2.0128 -0.1942 -1.721 -1.5525 -2.5116 -2.1056 -1.3662 -3.4612 -4.1103 -2.8928 1.213 -0.0843 -0.4432 0.2632 -0.4921 0.9361 -0.5154 -1.205 0.7137 0.7992 -1.3891 -0.4315 -0.5995 -0.0854 0.0937 0.3665 0.1031 0.1182 -0.8013 0.6233 1.5338 -0.7635 -0.2844 0.4306 0.4867 0.0992 -2.224 1.7392 1.4843 1.2605 -2.0893 -1.8286 -1.4515 -0.0042 -0.9393 0.6487 0.1239 1.4397 -0.2977 -1.375 1.1824 2.2008 1.5237 1.9662 -0.2162 -1.2168 -1.6254 0.5503 0.1825 1.4651 -0.134 0.6388 -0.8246 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000178200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 90.7739 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17846208947549172739 1100329 8 18337113461948649251 11370993 144 17346042147656487450 11552529 35 17632007641223917879 11796584 16 17385728002111926099 12011746 2 18342174427797558829 12236239 1 17822295669030162821 12251169 10 18272090495923396245 12553582 1 18336255778064149243 12633257 1 18131072636197356737 12670546 177 12179848311663353465 12714826 92 17822003186342488261 12788726 201 18261110708115157241 12916748 109 9655576326738958869 13140716 1 18269842067890997505 13544653 18 18187362155646140964 13583140 156 13758064212587174382 13675066 3 17775276128827596232 13911987 19 14708082894283369566 14081887 123 18341043009131872026 14341114 176 18343026588095516626 14341114 328 18411421713417842520 14787075 74 18187929547086350316 14790565 3 17545886387550901780 15196674 1 18339642359739920563 15209289 33 18260831483985964146 15375462 189 18187361026027518258 15527383 91 18342454854923678832 16945 1 18269260301644109180 17349148 13 17458350698050883706 17492 89 18049725414931222147 1813 80 17822298950823072860 19141452 34 18343302578620737655 200 152 16226047760827032596 20600515 1 18271819998899308317 21267235 1 18411146813534941031 22122407 14 15698000755672770523 22950370 63 18408889555355860350 23366157 5 17972605664731711253 23402539 116 18341323448641915958 23557571 272 18129391418821155052 23559900 14 18339637953356968433 23622692 118 18127966628162078583 23622692 88 18341896286089847309 335352 9 18411139143551610285 4340502 62 13973969813771287965 5104073 3 18270680994814572483 5486654 36 18187933944906411331 9709674 26 18119812662609567507 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 450.74 10.53 2.88 1.09 1.26 0.1 -0.02 -5.51 2.9 -1.34 0.11 0.61 -0.1 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 950.6 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 253.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 7 3 4 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 10 -0.14 11 0.45 13 0.14 14 -0.14 16 -0.15 17 -0.15 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 3 -0.36 37 0.15 38 0.15 4 -0.81 5 0.41 6 0.06 7 0.27 8 0.06 9 0.27 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 15 18 19 hydrophobe 6 10 14 16 17 20 21 rings 6 4 5 6 7 8 11 rings 6 4 5 9 10 13 14 rings 23 2 0 2 0 0 0 0 1 3