439533 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 8 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 20 21 21 8 13 9 28 11 14 31 19 32 20 33 22 34 9 10 23 11 24 15 16 12 13 14 17 18 20 25 21 26 19 27 19 29 22 22 30 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 8 1 9 10 23 1 1 9 2 11 8 24 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 0.2793 -0.6341 2.0404 4.3861 4.499 -4.3909 -5.9635 -0.4039 0.0073 -1.8923 1.5021 2.2995 1.6414 3.6955 -2.4683 -2.6786 2.383 4.4315 3.7767 -3.8369 -4.047 -4.6262 -0.1524 -0.2181 -1.8628 -2.2419 1.8706 -0.4072 5.518 -4.6503 3.7785 3.8869 -5.3439 -6.3461 -0.8741 2.6925 2.8227 1.7063 -3.0292 -0.697 -0.7147 0.3108 1.5274 0.0358 1.722 0.4842 -0.7429 0.5364 -0.2072 0.0277 -1.9249 -0.6475 -1.876 -0.4595 -0.2245 -0.4682 0.4775 1.4097 -0.2143 0.216 -2.8814 3.425 -0.6149 -0.2285 2.4608 -3.7826 -0.8514 -0.6807 0.0926 0.189 -0.1804 -0.2064 0.0822 -2.1342 0.157 0.5314 -0.2998 0.4278 -0.1701 -0.0654 0.0436 -0.1035 -0.8173 1.5781 0.0794 -0.049 0.0374 -0.9127 1.4828 0.2375 1.5894 -1.3659 -1.7199 2.555 0.1495 -0.4091 -0.0811 2.3867 -0.2322 0.1411 -2.0131 1.0506 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B4ED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.908 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18265334998241775410 10622 236 17915433139020758519 11471102 20 18335986449539677816 11796584 16 16370718198075024410 12107183 9 17910688570247074377 12236239 1 17917716820612881979 12553582 1 18411706461012186470 13134695 92 18409730672755453892 13140716 1 18122908904696725968 13533116 47 18343584062076613419 13544653 18 18335144154696923444 13760787 5 18412545409531864551 14386348 63 17676491670133721251 14576447 43 18200866408887453903 15196674 1 18337675221832229992 15375462 189 18202567284629707784 15848702 151 18411703166698319923 16945 1 18409455816782106672 17349148 13 17917712409354739751 17357779 13 18186514389099785741 1813 80 18271259213450629270 18186145 218 17385444302168121385 18222031 100 18271525312687350670 200 152 18341611508103924801 20028762 73 18272930488427180502 20511986 3 17845923109107462689 20645477 70 18260828219594385218 21033648 29 17749378300344956869 21065201 7 16153426160015305019 21267235 1 18411708651656633926 21641784 216 17968960599497834996 221357 26 18260539018667971541 221490 88 18335423401086754388 22224240 67 18200021989159884544 23175994 123 18040440988421926125 23402539 116 18338797797397455858 23557571 272 14548474521866495233 23559900 14 17095520665341037162 25147074 1 18267603324894358912 2871803 45 18114464470405675418 312423 11 18266473026808629628 314194 84 18342455949961231435 33824 294 18408604794861082584 345986 75 18130787798509160400 34797466 226 16443359683783777879 46194498 28 17531247330939901525 465052 167 18342464737443298287 474 4 18126002904215181544 5104073 3 18339364063155275304 5281201 14 17748828514128434573 5283173 99 17896591804671531821 573450 72 17275387599306901755 602551 16 15410608237493225663 7064713 232 17203326663426098183 7471813 234 18202839954934368409 77492 1 17846505867608107353 7970288 3 18337953363920516298 9709674 26 18333454231021047520 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.66 10.77 2.35 1.09 5.71 0.56 0.12 -4.78 0.62 -3.53 0.08 1.77 -0.16 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 916.511 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 9 12 4 5 8 11 10 6 7 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.36 10 -0.14 11 0.42 12 0.09 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 -0.15 22 0.08 25 0.15 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.45 32 0.45 33 0.45 34 0.45 4 -0.53 5 -0.53 6 -0.53 7 -0.53 8 0.42 9 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 6 1 8 9 11 12 13 rings 6 10 15 16 20 21 22 rings 6 12 13 14 17 18 19 rings 22 2 2 0 0 0 0 0 1 998