69433691 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 17 16 9 8 8 8 8 7 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 2 2 2 2 3 4 4 7 8 8 9 9 9 10 10 11 12 12 12 13 15 15 16 16 17 18 18 19 19 20 21 21 22 22 24 24 24 17 5 6 8 10 23 13 24 14 14 27 11 13 15 11 25 26 14 17 18 16 19 28 20 29 21 22 30 20 31 32 23 33 23 34 35 36 37 1 2 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 10 2 25 11 9 26 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 -1.105 0.4136 -5.9679 1.6215 0.7238 0.12 -1.0269 -0.9374 3.1278 1.7043 2.0583 -2.6449 2.8759 -1.4771 4.4203 3.9166 -2.5687 -3.8436 5.4611 5.2092 -3.6911 -4.9662 -4.8898 1.4662 2.2009 1.5446 -1.3481 4.6342 3.8002 -3.9178 6.4675 6.0205 -3.6489 -5.8998 2.0341 1.6957 0.4084 -1.0085 2.912 -2.0419 -1.6441 3.4777 3.8059 0.9865 1.8631 -0.0711 1.8674 0.8953 0.2012 -1.303 1.0318 0.2519 -2.212 -0.7455 0.3901 -0.6573 -1.8891 -1.5032 -0.3677 -1.3143 -2.9252 2.004 0.7878 1.8197 1.2075 -3.1869 1.1256 -0.406 -2.5961 -2.2447 -0.2207 -3.0037 -3.7352 -3.0278 1.5999 0.1316 0.689 -0.6845 1.4365 -0.979 -1.8266 0.3438 0.3313 -0.3234 0.5415 -0.2994 -0.2724 -0.6889 0.7444 -0.4631 0.7222 -0.9872 0.5538 -0.05 1.0561 -0.6534 0.3683 -1.2904 -1.2771 1.494 1.2854 1.2174 -0.9235 -1.7842 0.8756 -0.1979 1.8497 -1.1883 -2.2237 -0.5895 -1.5551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0423795B0000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.883 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.541 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18333450919896758948 11828532 37 17532662432839717115 12166972 35 17603592919477901486 12236239 1 16630522938241176658 12363563 72 18335992999211706490 12596602 18 16343694478085402787 12788726 201 17979060596739851561 13135754 10 17415019966791737116 13402501 40 18408321085863574659 13533116 47 18268153244185542603 13544653 18 18341611495156011604 14386348 63 18335699433865342202 14790565 3 17472700703452242212 14840074 17 17917709119367320518 14866123 147 18122343480794857793 15352361 1 18409448072465266714 15848702 151 18412267255219079523 15927050 60 17694783326194495260 17357779 13 18339354180651635220 19930381 70 18340487755750016495 20261772 1 18130781266112225294 20403669 9 18334013886734832218 20600515 1 17822874003625212007 20645477 70 18262796405806847041 20832881 197 18408887343537705305 23557571 272 18336265618092589838 23559900 14 18261667194754824741 3004659 81 17822008714218397384 329604 57 18334579023533125068 3421961 26 18339641255933812888 3737641 26 17916031157513422214 46194498 28 17823135794882784597 463206 1 18341890848313734007 5104073 3 18128528268244991762 5309563 4 18413108346690262567 6443956 14 18410015450772894597 9709674 26 17970912387102439219 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 463.9 11.25 3.59 1.27 2.11 2.79 0.01 -8.94 -1.19 -1.09 0.29 0.49 -0.01 1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 965.689 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 10 108 41 14 117 135 63 35 155 104 110 111 87 37 121 71 130 154 39 85 28 138 132 106 36 50 120 79 38 40 83 149 100 27 119 113 30 82 147 57 77 103 127 137 99 156 9 61 73 91 78 128 53 101 139 58 124 90 81 68 118 93 84 66 112 74 136 158 51 56 45 76 22 150 102 114 65 109 116 54 89 131 15 60 122 80 19 25 159 47 153 95 43 157 129 96 143 32 107 134 16 151 75 49 152 142 5 72 125 26 67 115 20 70 64 97 69 88 126 94 140 29 34 123 145 4 52 148 141 13 92 31 48 144 86 6 1 105 17 98 21 42 133 2 44 23 7 62 59 8 18 24 55 3 12 33 46 11 146 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 -0.17 11 -0.18 12 0.09 13 0.08 14 0.72 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 0.28 25 0.15 26 0.15 27 0.42 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.65 6 -0.65 7 -0.57 8 -0.79 9 0.03 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 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 12 17 18 21 22 23 rings 6 9 13 15 16 19 20 rings 24 0 0 0 1 0 1 0 1 2