766 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 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 7 7 8 10 13 15 16 17 19 20 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 27 28 28 29 30 30 31 31 32 33 34 6 9 10 11 8 12 13 14 9 16 17 18 12 19 20 21 29 30 27 28 43 31 46 47 35 50 51 52 53 29 32 33 32 36 45 33 34 35 36 36 48 49 28 30 37 29 38 39 31 40 41 42 34 44 35 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 27 6 28 30 37 3 1 28 7 27 29 38 3 1 29 5 22 28 39 3 1 30 5 27 31 40 3 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 -1.7609 4.4144 -0.318 3.509 0.2347 -0.7369 -1.5241 3.0678 -1.5785 -3.2276 -1.5855 3.9776 4.6244 5.6065 -3.9856 0.7863 -0.7961 0.1367 3.3955 4.8374 2.2767 -2.0351 -0.9353 -3.7478 -2.0407 -0.0571 -0.4087 -1.5199 -1.143 0.7781 1.8748 -1.8873 -3.1828 -2.9314 -3.056 -1.0618 -0.1895 -2.5195 -1.2284 1.1955 1.6285 2.0692 -2.213 -3.5533 -0.1791 -4.0192 5.4594 -0.0329 0.6901 1.6898 -0.2222 3.0365 4.7835 2.7999 0.12 3.3714 -2.0717 -0.7896 1.636 1.0457 0.1102 2.9031 2.1376 4.1032 -0.5635 1.6743 -0.5193 -3.2391 2.2287 3.0546 4.7795 -2.0629 -2.9482 -2.5245 -1.4656 -1.0488 -2.6847 -2.0282 -0.7754 1.4789 0.7244 -0.7509 0.5387 0.6855 -1.5567 -2.168 -2.2986 -2.576 -1.3197 2.4574 0.9469 -1.3325 0.6449 0.1991 1.7464 0.5039 -2.265 -0.4728 2.7099 1.943 -0.9004 -0.234 2.3339 3.3282 -2.8542 -3.9257 -0.222 -0.7865 2.2774 0.9549 -2.146 -0.6757 -4.1436 -1.6825 1.381 -0.3864 -0.9462 0.612 -0.3897 -1.4376 2.0942 1.9825 3.7883 2.0307 2.5672 0.6738 0.2291 -1.5779 0.5511 -0.7919 2.4447 2.6715 -2.0505 -2.754 -2.5694 -2.214 -1.1747 -0.236 -1.8701 0.2336 1.6507 1.9121 -2.4896 -2.3773 -3.4948 -3.2238 -0.2307 -0.987 -4.5651 -2.8815 0.2096 -0.2982 0.0494 3.6776 2.2506 2.3495 4.5353 3.0222 0.7363 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000002FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -24.8951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 117.078 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 18197753593128207273 12788726 201 18340767040028973591 133893 2 16839340142157328556 14251757 17 16588575521648714835 17980427 23 16556806276257911423 23559900 14 17024303244189069958 3493558 16 18048042874382866379 35225 105 18268433429812597912 394222 165 16121367927286142725 469060 322 17346301722241476535 50150288 127 18199200502890100528 57527306 92 15962394914030605033 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 631.58 7.4 5.09 3.87 10 4.39 0.11 -6.86 -0.38 -2.54 4.03 -1.6 1.41 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1274.401 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.4 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 129 33 62 43 29 111 143 68 102 140 115 7 2 66 32 83 71 98 65 93 64 73 24 77 86 60 133 56 113 19 82 39 49 13 150 70 95 9 21 20 91 125 45 81 120 58 51 61 52 11 3 101 18 40 119 48 94 106 63 8 112 99 142 107 153 67 41 23 147 22 117 50 100 53 80 6 121 5 109 44 47 131 103 148 38 57 146 132 136 105 75 144 122 145 54 110 25 72 34 96 37 85 123 92 116 42 130 88 84 36 26 139 30 15 10 149 104 35 78 134 126 152 17 118 16 4 87 114 74 151 135 90 108 55 128 59 31 97 141 46 28 69 124 12 79 127 137 76 89 138 14 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 1.51 10 -0.77 11 -0.7 12 -0.54 13 -0.77 14 -0.7 15 -0.57 16 -0.77 17 -0.77 18 -0.7 19 -0.77 2 1.51 20 -0.77 21 -0.7 22 0.05 23 -0.53 24 -0.57 25 -0.66 26 -0.85 27 0.28 28 0.28 29 0.54 3 1.51 30 0.28 31 0.28 32 -0.07 33 0.04 34 0.14 35 0.87 36 0.55 4 1.51 43 0.4 44 0.15 45 0.4 46 0.5 47 0.5 48 0.4 49 0.4 5 -0.56 50 0.5 51 0.5 52 0.5 53 0.5 6 -0.55 7 -0.68 8 -0.55 9 -0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 23 1 10 acceptor 1 11 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 23 donor 1 25 donor 1 26 donor 1 5 acceptor 1 7 acceptor 1 7 donor 3 22 24 33 cation 4 3 16 17 18 anion 4 4 19 20 21 anion 5 22 24 32 33 34 rings 5 5 27 28 29 30 rings 6 23 25 32 34 35 36 rings 36 4 0 4 0 0 0 0 1 6