60178483 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 16 9 9 9 8 8 8 7 7 7 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 2 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 28 28 28 13 27 26 26 26 23 28 27 29 11 12 30 12 27 29 42 43 16 18 13 17 17 20 21 16 19 26 31 32 22 33 22 34 24 35 25 36 37 24 25 38 39 29 40 41 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 13 1 12 17 32 14 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 40 41 42 43 5.0676 -2.255 -1.6469 -2.93 -3.0627 6.1952 -5.4393 1.5893 3.8809 -5.7562 1.0375 2.9087 3.3483 1.0863 -0.64 -0.0873 2.5399 1.6098 -0.0676 0.3545 0.4238 1.0571 -1.7021 -1.0396 -0.9704 -1.8421 5.1285 -3.7384 -5.0499 0.9339 -0.5363 2.977 2.4706 -0.4833 0.8569 0.9801 1.4992 -1.5715 -1.4811 -3.1626 -3.941 -5.4104 -6.6571 -1.7228 4.7816 3.8835 2.7826 -2.7342 0.6403 -1.6769 0.1139 0.6249 -0.7545 1.3114 -0.2594 -1.6824 -2.7524 3.0404 1.8417 -2.7607 1.9797 3.7089 -2.633 -2.8651 3.1785 -2.7396 -2.6267 -2.8588 3.6078 0.0409 -1.9939 -1.4758 -0.4705 1.3232 -3.7537 1.5802 4.6431 -2.5498 -2.9585 3.696 -2.5592 -2.9465 -1.1148 -2.649 -0.6038 -0.3461 -0.0236 -0.1097 -1.9942 -0.6357 -0.1784 -0.1784 -0.8508 -0.2646 -0.2419 1.2335 0.1859 -0.1992 -0.0754 -0.0574 0.0052 -0.4456 -0.0146 1.2684 1.0876 1.1242 -1.2797 1.7191 -0.1389 1.0834 -1.3205 -0.6707 -0.161 0.8371 0.2959 -0.7673 -1.29 0.074 1.7976 1.4549 2.085 -2.2092 2.5655 2.0278 -2.2755 1.1553 1.6916 2.1759 1.0075 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396403300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.0711 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.645 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18339070493545831642 10688039 33 18260835903327989335 12156800 1 18047722967632369562 12293681 4 18187655720740292226 12788726 201 18335136505967136442 13402501 40 18409729556554242367 14028597 1 17604412073305709226 14681490 219 18410291410895831959 14790565 3 17041200714974011200 15210252 30 17898579932195258828 15276724 80 18411985784763903718 15475509 84 18263071137579863042 15483637 11 18193840336702690177 15484559 13 16752960941511918967 1601671 61 18343024427638055994 16993438 75 18263648351456810233 17138139 8 17767646565391117732 20642791 105 18336254653642404944 20764821 26 18050548922974425524 21133410 38 17699296465535067609 21285901 2 18130523976022681118 21641784 216 18187947074573599108 238 59 17473553451896150970 3493558 16 17749685089558100406 4409770 3 18411694370879572158 463206 1 17980751650213646261 5171179 24 17915441999795953256 653340 110 18339358556985907272 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.28 9.67 6.55 1.25 0.58 6.26 -0.01 -4.94 -0.16 4.42 0.48 0.63 0.45 1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1172.224 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 29 137 91 121 67 89 120 150 33 158 49 19 101 8 97 25 98 104 76 81 80 74 140 70 65 62 136 23 130 22 60 75 141 47 30 146 134 151 35 166 153 172 39 83 95 123 61 94 161 64 34 68 13 45 157 152 52 164 100 87 171 111 154 106 41 40 37 170 107 69 57 145 90 27 10 43 102 72 31 78 128 7 144 85 114 24 86 117 112 118 109 122 17 110 42 148 77 3 15 108 159 115 116 36 12 119 46 135 96 156 129 58 79 93 73 147 9 105 66 169 92 20 149 82 50 162 51 160 63 126 84 54 127 32 167 139 2 132 133 131 143 165 103 16 125 48 18 138 11 59 124 155 88 26 142 28 53 71 168 113 55 99 56 21 163 38 5 6 4 44 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.24 10 -0.8 11 0.1 12 0.49 13 0.12 14 0.03 15 -0.14 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 1.16 27 0.92 28 0.34 29 0.57 3 -0.34 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 42 0.37 43 0.37 5 -0.36 6 -0.57 7 -0.57 8 -0.55 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 donor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 9 12 13 27 rings 6 11 15 16 18 19 22 rings 6 14 20 21 23 24 25 rings 29 0 0 0 1 1 0 0 1 9