3084961 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 51 52 53 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 18 18 19 20 20 21 22 22 24 25 25 26 27 27 28 28 28 29 29 30 30 31 31 32 32 33 15 16 15 18 12 39 13 40 14 41 17 43 17 21 25 19 28 23 45 24 13 14 34 15 35 16 36 37 17 38 19 20 21 23 42 22 23 24 26 26 27 44 29 30 46 47 48 31 49 32 50 33 51 33 52 53 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 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 12 3 14 13 34 2 1 13 4 15 12 35 2 1 14 5 12 16 36 1 1 15 1 2 13 37 1 1 16 1 14 17 38 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 46 47 48 49 50 51 52 53 -2.8589 -1.9908 -6.504 -4.6182 -6.2793 -4.3654 -2.3472 2.5674 0.2652 0.3579 2.8659 -5.5339 -4.3035 -5.1779 -3.1322 -3.9561 -3.4436 -0.8337 0.3054 -0.7983 1.4807 1.5141 0.3758 2.7659 3.7514 3.9065 4.8533 0.606 5.8259 4.9283 6.8665 5.9688 6.938 -6.0117 -4.0145 -5.0113 -3.3777 -4.1513 -6.7907 -5.2995 -6.4352 -1.6748 -4.0482 4.8364 1.2244 1.632 0.5343 -0.0898 5.7937 4.1912 7.6185 6.0256 7.7476 0.4638 -0.6711 0.9335 -1.1209 1.2251 1.9156 2.2017 0.1554 0.9292 -3.8959 -3.3598 0.2623 -0.0627 1.1772 -0.5118 0.6518 1.6654 -1.0636 -0.2601 -2.2809 -0.677 -1.8931 -2.7004 -2.3074 -0.2359 -1.3781 0.7353 0.9047 0.8562 1.5381 1.7738 2.4558 2.5736 -0.6576 0.8054 2.1991 -1.4738 -0.2781 0.3155 -0.7938 0.325 -2.923 2.5808 -1.6873 -4.0822 0.5495 1.9244 0.2691 0.2677 1.4616 1.8696 3.0777 3.2887 -0.3399 1.5042 1.4946 2.4415 -1.3886 -3.1594 -2.1393 0.4201 1.6226 -1.0637 -1.6179 0.6892 1.5367 -0.4831 0.6626 -1.2264 -2.1977 0.8969 0.9547 0.2153 0.3294 -0.3509 -0.4113 -1.0026 -0.1865 -0.8746 -0.0333 3.0066 -1.0292 1.1077 -0.885 1.2519 0.2555 0.3296 2.1424 -0.1208 0.1938 -1.7749 2.1877 3.0526 -1.722 0.1811 -3.8069 -1.3372 -1.4562 3.1456 3.3949 3.5634 -1.9422 1.9034 -1.6627 2.1405 0.3675 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F12A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.2359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.605 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17458628938421549504 10165383 225 18341337764342666787 10369192 42 18411426137081384581 105312 117 18338792420625688214 11135926 11 18131639976166880590 11621639 307 17703231711043634336 11720765 8 17252564800152789567 11796584 16 13110954310433743055 11991303 11 18337679736460543550 12107698 1 17168708659994997349 12293681 160 17704080607397970786 12403259 415 18261399901274569038 12422481 6 17894625989913922812 12788726 201 16199883751608976635 12969540 114 18273493498714702610 13257819 101 18260823808895081102 13402501 40 18187082858070643869 13911987 19 18272937136798021394 14117953 113 18342468071313969972 14415360 78 18057877138104434520 14739800 52 17168410593506907368 14767858 380 17632580456969906072 14840074 17 17275109422543762685 15001296 14 15409742908952294089 15183329 4 15769783450429072208 15276724 80 17916319238192409425 20715895 44 18272091638933362488 21033648 144 18409731767930000767 21033648 29 18113344097815891351 21859007 373 18041552539148806430 23559900 14 17315367933674111363 24771293 8 18040153995156402573 2838139 119 18115012096227203092 392239 28 16226059915653487449 44802255 64 18188781664456202254 484985 159 11239728525728064839 57527585 21 18120345732692133517 58902169 19 16128385891290712760 6697151 62 17830437402827914886 9849439 229 16736899426268185181 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 614.56 16.62 3.22 2.31 4.59 2.52 0.13 -14.87 1.8 3.06 1.43 -3.01 -1.2 3.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1350.616 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 101 78 8 73 87 120 97 94 33 62 119 29 117 47 106 92 115 109 77 112 25 80 28 2 20 66 65 114 43 105 108 34 82 99 55 70 45 56 98 39 61 123 10 42 6 16 52 37 30 67 44 17 60 63 14 102 4 118 5 3 9 69 113 116 22 74 111 110 7 46 71 31 104 103 58 32 35 81 95 41 85 15 11 107 13 53 59 38 75 68 48 19 91 27 100 86 21 88 83 26 79 51 57 76 36 90 24 64 122 40 23 96 72 93 89 54 121 49 84 50 18 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.56 10 -0.53 11 -0.57 12 0.28 13 0.28 14 0.28 15 0.56 16 0.34 17 0.66 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.09 23 0.08 24 0.47 25 0.05 26 -0.14 27 0.03 28 0.28 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.5 44 0.15 45 0.45 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.57 8 -0.16 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 17 anion 6 1 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 27 29 30 31 32 33 rings 6 8 21 22 24 25 26 rings 33 5 5 0 0 0 0 0 1 4