32702747 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 54 55 56 57 16 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 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 1 1 1 2 -1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 18 20 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 31 31 32 19 23 30 30 6 7 8 19 24 11 33 34 12 13 18 35 36 15 16 17 14 15 19 21 22 16 37 17 38 20 39 40 41 42 43 44 45 46 30 47 48 25 49 26 50 24 28 29 27 51 27 52 55 31 53 32 54 32 56 57 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 10 14 19 15 9 41 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 54 55 56 57 -4.2812 -0.2369 -0.2807 4.2933 -4.3987 5.0482 2.888 5.0015 0.1086 -2.0967 5.2616 2.1171 2.2691 -1.4414 -1.3551 0.7274 0.8794 5.1186 -3.5727 -1.1487 4.3307 6.3905 -5.846 -5.7065 4.5287 6.5885 5.6574 -7.106 -6.8711 -0.4958 -8.2424 -8.1287 4.5538 6.0221 6.0074 4.5032 2.5817 2.8548 -0.5149 -2.0917 -1.8443 0.1396 0.4115 5.6721 5.6462 4.1318 -2.0824 -0.488 3.4474 7.1249 3.8035 7.4677 -7.2024 -6.7939 5.8114 -9.2274 -9.0238 -0.6374 4.0937 3.3727 -1.8273 -0.0561 -1.0218 -1.7238 -2.7351 -1.5152 -0.3147 0.3629 -2.0129 -1.3305 0.9711 -1.4053 -1.9088 -1.2261 -4.1029 -0.303 1.9574 1.3677 0.6427 -0.441 -0.1316 2.6524 1.9274 2.9321 -0.5525 0.0728 3.2754 -0.3454 -0.0368 -0.9662 -1.4839 -2.3553 -2.8308 -2.3307 -1.0903 0.7606 1.4533 -2.3258 -2.1395 -0.9169 -4.7847 -4.0471 -4.5396 2.2118 1.4921 1.1645 -0.1296 3.4345 2.1455 -0.7932 0.3145 3.9323 -0.4271 0.121 1.4655 1.0098 -1.1577 -0.1127 -1.0445 -1.0517 -0.0512 0.7679 0.07 -0.1499 -0.506 -1.1773 1.1354 -0.6177 0.1341 -1.1166 1.1961 0.1233 -0.0549 0.5148 -0.7699 0.2641 0.7683 -0.588 -0.2636 0.7703 0.5067 1.3778 -1.3595 0.0843 0.5918 -0.7592 -2.0299 -1.2617 0.9818 1.7394 -2.1071 2.019 -1.1659 -1.3605 0.4482 -2.0018 2.1276 0.7765 -0.8347 -0.0634 1.0321 1.2557 -1.3696 0.4759 -0.4688 1.3696 2.432 -2.4158 0.901 1.0439 -1.3547 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01F3011B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.7875 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.798 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18412258441893141726 10638233 991 18202285805616369353 12107698 1 18338233748544349362 12166972 35 17676777478516429063 12516196 113 18411139121945021495 12838862 33 18268696363980338376 13533116 47 18334016051978909790 13560911 43 18335698309464859680 13617811 41 18342169011749697824 14461889 52 17240489134432608787 14725015 67 18335692850387827272 14840074 17 18060136561458254725 14849402 71 18342462595151423049 15183329 4 14907908184237735115 15276724 80 18341049631892607013 15890870 6 18336830918274518964 16992787 43 18341051912373041553 20157964 124 18411418415041662966 20554085 129 16660355992107207481 20721686 56 18408325484041610553 21521721 280 18412548717110772531 21792934 111 18335692810978097857 23522609 53 17560539342900724611 24771750 20 17755313601403433237 34797466 226 17988650678880373542 394071 54 18271817855573256521 397830 11 18114471166297146227 4093350 32 17846787308056183982 437795 51 18334295405125179521 5372103 7 15122368022768788890 58083652 198 18411135802061792249 9962374 69 18339350882429105598 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.69 21.51 3.97 1.26 25.88 1.91 -0.04 -0.28 -0.76 -8.29 -0.35 0.9 -0.11 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1369.189 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 20 104 68 79 108 54 101 85 97 55 121 62 58 99 64 120 88 43 87 47 24 14 115 117 69 103 107 59 78 71 39 96 81 114 110 89 92 83 19 100 72 113 67 93 98 30 119 90 106 75 82 116 23 102 61 32 50 95 52 41 8 13 35 76 42 29 11 86 109 91 70 105 77 60 48 28 25 112 56 38 80 5 63 74 53 40 57 84 94 44 21 27 33 18 12 46 66 22 51 34 45 16 37 118 36 49 7 65 111 26 15 4 3 73 6 17 9 2 10 31 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.08 10 -0.09 11 -0.14 12 -0.15 13 -0.15 14 0.14 15 -0.18 16 -0.15 17 -0.15 19 0.33 2 -0.9 20 -0.11 21 -0.15 22 -0.15 23 0.04 24 0.23 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 0.91 31 -0.15 32 -0.15 37 0.15 38 0.15 4 -0.84 41 0.15 42 0.15 43 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.51 7 0.1 8 0.37 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 30 anion 5 1 5 19 23 24 rings 6 11 21 22 25 26 27 rings 6 23 24 28 29 31 32 rings 6 7 9 12 13 16 17 rings 32 0 0 0 1 1 0 0 1 1