69321385 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 58 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 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 13 14 15 10 15 41 13 19 42 24 29 8 9 30 31 10 32 33 11 34 35 13 36 12 37 38 14 39 40 17 16 18 43 44 20 45 46 21 22 23 24 47 48 49 25 50 26 51 28 52 53 27 54 27 55 56 29 57 58 2 2 2 1 1 1 1 1 1 1 2 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 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 10 4 8 13 36 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 58 1.8252 -0.5391 -1.7984 -0.5602 2.9522 5.9399 0.218 0.2962 0.0204 0.5438 -0.112 -0.3502 1.8348 -0.5219 -1.654 -2.6624 -0.7281 -4.0227 4.3079 -0.8491 -4.3288 -4.9769 5.3232 4.6657 -5.5891 -6.2371 -6.5432 6.6464 6.8996 1.1356 -0.6133 -0.6417 1.0873 0.8639 -0.8806 0.6431 0.7943 -0.9377 -1.2558 0.4983 -0.5355 2.8018 -2.3058 -2.7358 0.1239 -1.6382 0.0503 -1.7041 -0.9871 -3.5925 -4.7501 5.0961 3.9647 -5.8272 -6.98 -7.5244 7.4541 7.9147 -1.9323 5.7081 -3.162 -2.0638 -1.4996 -1.6137 0.8459 -0.3274 2.173 -1.6851 3.3847 4.7221 -1.7157 5.8826 -2.7806 -3.0476 7.2505 -2.4674 -1.4576 8.3566 -1.1713 -3.2264 -1.2302 -1.6417 -0.6341 -2.6893 -1.3932 -1.1944 -1.3901 0.9049 0.6914 -0.3741 -0.1226 2.3401 2.1087 -2.446 3.4594 3.1973 4.6605 4.9485 -1.7685 -1.3673 -2.6784 -4.1366 7.4561 7.2131 8.4139 8.185 9.3241 -0.5696 -4.2367 -1.0795 -1.8234 0.3753 -3.28 -0.9749 -1.0187 -1.3716 1.375 1.3349 -1.4423 0.1861 -0.6353 1.5445 -0.344 -1.3306 -1.0799 -0.6584 -0.1482 -0.8491 0.1663 0.1169 -0.2838 0.8171 -0.5115 0.5336 -0.2324 0.5208 0.9485 -0.1439 -1.1549 1.0935 0.6858 -0.4066 0.0083 -0.7292 0.6188 0.2522 0.3537 -1.8992 -2.0617 -1.7611 -1.7027 -1.4434 0.4667 0.5507 -1.4627 -1.504 1.1578 -1.6325 1.7864 0.934 -1.1678 -1.1192 1.1428 1.183 0.0285 1.4748 -0.4738 -2.2069 1.8951 1.0081 -0.9346 -0.1965 -1.4305 1.0016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0421C2A900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.4582 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17833551197903138406 10816530 23 17256253644246739257 11059845 2 17615099120332922082 11505856 67 18046659757633006308 11719270 70 9871484079396044551 12166972 35 18271247248257954571 12516196 113 18408040736284820734 12549972 3 17388832069503599011 12788726 201 18260272919505726026 13590594 115 18408611378824427259 13835254 42 18338238150432380922 14294032 229 18194979439486791504 14849402 71 18121788484978099179 15131766 46 16699748324567102354 15198563 99 18340212890389916804 15400415 2 17329149070566969908 15849732 13 18131070467609118183 15980000 95 18410296942771628404 16990350 14 17690563413505194865 17980427 26 17476917325721431756 19427546 62 17184752390217814012 20238998 120 18410572915736412012 21304253 13 18411418453047554671 21796203 349 17974608859443408889 23559900 14 18192710270857555435 23845131 108 17545597855852707308 3552219 110 17968110724306477294 5171179 24 18191850422778322735 653340 110 18122350068730805459 9777508 108 17906737994634509078 9896288 288 18121494662060369186 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.26 14.71 11.4 1.22 5.4 45.82 0.07 -24.28 2.14 -4.86 1.31 0.74 -0.19 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1153.902 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 129 134 17 84 37 49 108 78 22 48 102 138 34 13 112 92 104 117 154 144 25 82 64 85 95 66 83 137 60 107 146 120 75 125 136 97 28 157 145 42 105 50 56 26 29 131 123 55 153 21 128 103 32 140 77 115 147 93 41 118 69 76 96 30 9 143 80 121 54 45 91 124 63 116 61 36 142 152 67 57 31 43 159 151 110 47 6 20 158 100 11 79 74 98 90 148 40 70 7 94 53 58 150 14 38 109 35 8 126 46 122 132 113 155 133 111 114 39 62 141 139 44 101 89 71 52 127 87 156 81 119 24 68 12 72 33 73 99 10 23 5 135 59 160 149 27 106 18 15 86 19 130 3 51 88 2 65 4 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.36 12 0.06 13 0.57 14 0.45 15 0.57 16 0.2 17 0.06 18 -0.14 19 0.12 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.57 4 -0.73 41 0.37 42 0.37 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 5 7 8 9 11 12 hydrophobe 6 18 21 22 25 26 27 rings 6 6 19 23 24 28 29 rings 29 1 1 0 0 0 0 0 1 18