51923846 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 16 16 8 8 8 8 7 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 5 -1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 23 23 23 24 24 24 8 10 11 23 19 24 18 36 25 25 9 10 9 16 17 11 13 13 14 15 26 18 27 20 28 21 29 22 30 19 20 31 22 32 33 25 34 35 37 38 39 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 11 2 10 13 26 12 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 37 38 39 -0.5911 -2.9071 5.1328 3.351 -5.0935 -5.7679 -1.0906 -0.4989 -0.7993 -1.0114 -1.2427 1.1251 -0.2921 1.5764 2.0193 -0.1835 -0.7826 2.9221 3.8163 3.3648 -0.1741 -0.4696 -3.4666 5.9796 -4.9163 -0.5517 0.8797 1.6816 0.0482 -1.0118 4.0011 0.0675 -0.4573 -3.3907 -2.8933 2.5956 6.0346 5.6898 6.9894 -1.3692 1.4434 0.9917 1.4633 3.2 1.4378 -1.014 -2.7478 -2.3602 -0.4022 0.9747 1.7167 1.9724 1.71 1.4802 -4.0768 -3.3393 1.467 1.2304 1.2369 -5.0258 -4.6641 1.7411 0.7594 2.1742 3.0138 1.8943 1.4837 -4.3664 -3.0676 1.0614 -6.06 -5.416 0.8329 2.5428 1.6443 1.6375 -0.1465 0.5879 1.8677 1.0915 -0.4181 -2.4991 0.2896 -1.0026 -0.6376 0.8364 -0.4729 0.5209 0.74 0.3895 0.6793 -0.9303 1.4337 1.1625 -1.49 -1.2061 -0.1621 1.1578 0.1373 -1.1725 -0.5933 0.7059 -0.4275 0.8527 -1.7454 2.4673 2.1828 -2.5165 2.0183 0.3682 -1.9568 -1.1989 -1.0687 -3.0844 1.3583 1.2492 0.3185 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03184B8600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.3465 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.797 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18339078315841463503 10721379 63 17839188407224680105 11488393 25 17829876651754408429 12156800 1 15838408373512779566 12160290 23 18053680332264333299 12363563 72 17476076204075187370 12553582 1 17331134196076887730 12788726 201 17902232544066216063 13257819 37 18262537982082904437 133893 2 17904778678078627417 13681431 1 17690002237108632849 13968360 50 18336818694322347181 14114207 22 18043803192038048146 15439362 3 18048314449328240121 15775530 1 17483104235013192073 15961568 22 17257930395611748586 16752209 62 18265327485868649729 1813 80 17045440410066541786 19311894 1 17696174182998397279 20197701 30 18410290298593767137 20567600 347 18409448042880627957 20602899 9 18343869930725967625 21344244 246 18270398261539576919 22956985 138 18044955484250140611 23366157 5 17974857159987359353 23598288 3 17824840055080275880 23728640 28 18339084890571094266 38695281 34 18339074900350387427 4015057 19 17060061479870400672 4017518 198 18341614768565131134 404807 78 17899393545969350583 44802255 64 18042141954353245164 5223283 242 17047087470317659767 5385378 56 18195816167783216985 59025328 239 16261767899705278967 59755656 520 18411688894247923125 6669772 16 18342459192782807654 81228 2 17836928172100156449 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.73 8.91 6.05 1.66 3.25 10.52 0.27 -12.12 1.67 -5.28 0.73 0.63 0.24 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1044.923 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.7 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 2 125 94 61 43 55 118 79 103 73 117 68 27 102 78 131 106 46 91 97 126 26 92 127 99 133 107 110 63 71 60 120 93 67 45 56 36 37 113 96 109 38 82 128 84 129 89 132 75 122 101 48 44 121 72 47 105 123 32 81 59 57 29 108 64 23 77 19 31 34 111 20 112 119 130 39 80 69 52 116 62 83 88 86 50 11 95 18 25 70 65 114 104 100 41 87 74 54 76 16 51 12 42 33 21 85 10 58 53 28 115 9 6 22 40 124 15 8 35 49 13 66 7 98 17 30 5 24 90 3 4 14 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 0.33 11 0.15 12 0.03 13 -0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.33 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 0.28 25 0.91 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 36 0.45 4 -0.53 5 -0.9 6 -0.9 7 -0.57 8 0.04 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 25 anion 5 1 7 8 9 10 rings 6 12 14 15 18 19 20 rings 6 8 9 16 17 21 22 rings 25 0 0 0 1 1 0 0 1 3