1364415 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 17 8 8 8 7 7 6 6 6 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 2 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 10 11 12 12 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 22 24 25 25 26 27 27 27 28 28 28 23 8 10 22 27 17 9 17 33 8 11 8 12 13 14 15 11 18 19 14 29 15 30 31 32 17 20 21 25 34 26 35 23 36 24 37 23 24 38 26 39 40 28 41 42 43 44 45 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 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 37 38 39 40 41 42 43 44 45 -7.183 4.9105 -7.6419 -1.9316 -1.337 5.076 2.8494 4.2848 0.0568 6.2366 6.3339 2.195 2.0991 0.8014 0.7056 -3.6738 -2.2571 7.3197 7.6058 -4.6423 -4.0111 -6.3387 -5.9837 -5.3524 8.5812 8.7241 -7.991 -9.4367 2.7388 2.5839 0.309 0.2072 -1.7058 7.1985 7.7282 -4.3656 -3.2841 -5.6147 9.4702 9.7204 -7.3544 -7.8599 -9.7424 -10.0944 -9.5853 2.1005 -1.1276 -0.6393 2.0957 -0.1517 1.1281 0.0199 0.0791 -0.0944 -0.8016 0.5791 -1.2131 1.1956 -1.2702 1.1385 0.512 0.9125 -1.6681 1.1695 1.3863 -0.732 -0.2425 1.0065 -1.1118 -1.0632 0.327 -1.8174 -1.7172 -2.1516 2.1676 -2.2379 2.0939 -1.0932 -2.7419 2.2453 2.3582 -1.4232 -2.0805 -1.6866 0.7621 -1.9392 -2.6878 -2.6123 -1.5923 -0.8417 -0.7878 -0.1083 0.3607 0.2457 0.0848 0.0385 0.0117 -0.0145 0.0601 -0.1143 -0.0245 -0.0571 0.1047 -0.0329 0.1289 0.2193 0.1741 -0.1948 -0.0122 -0.2473 0.7281 0.3052 -0.2041 0.7714 -0.1813 -0.0918 -0.3624 -0.7999 -0.1304 0.1593 -0.0869 0.2024 -0.0154 -0.2638 0.0568 -0.6486 1.1424 1.1881 -0.2417 -0.084 -1.2477 0.2897 -1.3488 0.0667 -1.4407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0014D1BF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.7612 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.641 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18049724014649882232 10299344 5 18202004330244097459 11135609 99 18199749310102161671 11315181 36 18343867702197045121 11524674 6 16845572028256513751 11719270 70 18341892961875499822 12082328 90 18411416190279927725 12089408 11 18113338592152919712 13533116 47 16878217560178966026 13885169 127 18334576815540535933 14118638 360 15647041625867133697 14150022 121 17131563743506316409 14202775 3 18341900658826633958 14251764 18 17676204667417978290 14251764 46 17748826328596774323 14856354 85 15626219130690332173 14933364 13 18408605851344084856 15183329 4 15357696387948155841 15198563 99 14924218266905348510 15461852 350 18411138048060643183 15510794 2 18342740697634242358 15690457 1 18343863329055206630 1577012 14 17676199131595673409 15840311 113 18187367662580659884 15849732 13 18408042914312326820 16120349 18 18260831544817373148 18335252 98 18131636685646951615 18681886 176 18409162233838999273 21095086 128 17988925578225243302 21130935 74 18057889052691736450 21267235 1 18412546522408422617 21315763 28 18411419509614673697 21792934 111 18342165641344504432 22224240 67 17168145641960019746 232437 2 18411983563422136846 23559900 14 18409725188662758041 23569917 315 18201165352156411078 249057 3 16443352004519116363 335352 9 18335987536678009414 4073 2 17895202142560070626 4325135 7 18410012147605297559 44802255 64 15574701518652597739 54039377 194 18271240630203708735 58083652 198 16486965207409511577 59521270 166 18335697227586651959 59682541 35 17917709123741655722 6201320 215 15575538160162668445 67123 10 18410856572524691470 9663363 56 15140960674284549734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.53 31.61 1.89 0.72 0.88 0.13 -0.01 -8.3 -4.42 -2.23 -0.22 -0.68 -0.04 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1208.997 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 4 16 12 11 18 17 6 5 15 3 2 9 8 13 10 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.18 10 0.14 11 0.23 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.54 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.08 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.55 6 -0.57 7 0.05 8 0.43 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 4 acceptor 1 5 donor 5 2 6 8 10 11 rings 6 10 11 18 19 25 26 rings 6 16 20 21 22 23 24 rings 6 7 9 12 13 14 15 rings 28 0 0 0 0 0 0 0 1 4