9642965 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 8 8 8 7 7 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 2 2 3 4 4 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 16 17 18 18 19 19 20 21 22 22 23 7 9 8 10 20 5 11 31 16 17 23 8 12 13 10 24 25 26 27 12 15 28 15 29 16 17 19 30 18 20 21 32 22 33 21 34 23 35 36 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 5 -1 4 16 18 14 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 -3.9959 -5.8114 5.393 -0.3705 0.481 5.1487 -3.5851 -4.4634 -5.3037 -6.2408 -1.7443 -2.2273 -3.9774 2.8093 -2.6172 1.674 4.0617 1.9365 2.6656 4.2906 3.1426 3.7636 4.9703 -5.228 -5.6599 -6.2836 -7.2537 -1.5675 -4.6515 -2.2494 -0.142 1.1735 1.7114 3.3122 3.6759 5.8537 -1.8483 0.3884 1.694 1.0943 0.0547 -0.9127 -0.5712 0.5145 -1.8732 -0.9728 0.8985 -0.382 1.7967 -0.5579 1.9868 0.3797 -0.1152 1.7985 -1.9123 1.2976 2.2201 -2.7606 -2.2176 -1.5644 -2.9077 -1.2556 -1.0308 -1.2457 2.6485 2.9891 1.9378 2.5671 -2.3212 3.2588 -3.8167 -2.8395 0.3661 0.2559 0.8717 -0.6962 -0.6865 0.2966 0.0864 0.0438 0.9448 0.1636 -0.4424 -0.1717 -0.2137 -0.2217 -0.458 -0.3227 0.1799 0.0227 -0.5237 0.5152 0.4087 -0.4143 -0.0045 1.9947 0.9176 -0.8955 0.5741 -0.1448 -0.2362 -0.6632 -1.213 0.0239 -0.8434 0.6713 -0.6435 0.0955 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009323D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.1458 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.824 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18267011925272923696 10835480 77 18410846655841682029 11405975 8 18341054012690748529 12107183 9 17838908031537863377 12507560 40 18411979148248517357 12596602 18 17346322634706486739 12616971 3 17632568344877327388 12730499 353 18341333383703111864 13073987 5 18343303647793619329 13167823 11 18409728448020091747 13402501 40 18335704935676588242 13533116 47 18343302573898294723 13551218 46 18411703188584782055 13583140 156 18201991162048915557 14211702 104 17968948620849844243 14341114 176 18412547604276093897 14420673 8 18193562155486354439 146900 427 17632293527543050192 15196674 1 18410011018060378231 15352361 1 18408606941938535623 15475509 35 17459169821708412650 15880784 105 18341899593120005715 16126227 98 17835798974176596648 16992610 120 18047198733865809204 17349148 13 15936408935696593705 17492 89 18411982421029394906 17844677 252 18341337707980902273 17857418 61 18409167705949041959 1813 80 17095525088703645964 18222031 100 17022623074093746172 1979834 28 17774716468772261814 20645477 70 18341049632056020286 21033650 10 16516248396948559612 21065198 48 18201444657562012073 21065198 57 18411135805676608549 21065199 12 18411698776972906517 21065201 7 17968090889599065805 21197605 99 18268713977034850183 21267235 1 18270966748385947814 21623969 137 18342176674213270830 21673915 165 18408603686221787675 21792934 111 18335709326330325801 21859007 373 17823685370851833357 221490 88 18411137996515669622 22393880 68 17968933081114315035 23559900 14 18408317792145852517 239999 70 18333732416712328850 3004659 81 17967535666244051614 312425 54 18410864239727124233 316301 35 18260545581082899434 3383291 50 17749961085059304003 3421961 26 18340767044851610798 4015057 19 18270664429833281517 4073 2 18259708921078702619 4214541 1 18337673018883259293 465052 167 18201158746511825886 5104073 3 18341611473475447520 8863177 126 18409170991430536582 9709674 26 18334018327883880115 9995097 60 18412261701420034381 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 440.78 15.18 2.73 0.78 8.66 0.55 0.03 4.72 3.07 -2 0.08 -0.02 0 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 983.341 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 2 3 5 4 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.28 11 0.1 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 0.35 17 0.4 18 -0.14 19 -0.15 2 -0.36 20 0.47 21 -0.14 22 -0.15 23 0.16 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.46 5 -0.49 6 -0.62 7 0.08 8 0.08 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 1 2 7 8 9 10 rings 6 14 16 17 18 20 21 rings 6 6 14 17 19 22 23 rings 6 7 8 11 12 13 15 rings 23 0 0 0 1 1 0 0 1 3