59190111 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 17 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 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 51 2 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 23 24 25 25 26 27 27 29 30 30 31 31 32 33 32 13 19 25 28 9 11 13 10 12 14 24 28 53 9 10 34 35 36 37 38 39 12 40 41 42 43 15 44 45 46 16 17 18 47 21 48 19 20 27 21 49 50 23 24 30 26 28 31 26 29 51 29 52 54 32 55 33 56 33 57 1 2 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 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 23 22 28 26 51 25 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 0.372 -3.9099 1.1483 5.5829 -3.8287 -2.9338 4.7545 -3.2298 -3.4467 -2.2679 -4.4371 -3.3835 -3.6058 -2.0416 -2.9561 -1.5665 -3.7306 -0.9513 0.4856 -1.7258 -3.1153 3.0839 3.7403 3.7385 2.4721 3.4662 1.3716 4.8262 2.6618 2.041 3.3855 1.667 2.3328 -4.1898 -2.825 -2.5318 -4.2396 -1.4213 -1.8529 -5.1945 -4.9757 -2.5314 -3.8522 -2.5457 -1.125 -1.7614 -0.9874 -4.814 -1.2761 -3.7185 4.1094 1.1346 5.3528 3.6076 1.5278 3.8989 2.0322 -1.5222 0.7599 2.0375 -0.1365 -0.6155 -3.682 -1.8461 -2.2278 -0.7906 -3.0352 -1.7463 -2.7442 0.5707 -4.6826 1.6943 1.8152 2.639 2.8807 3.0068 3.8253 3.7043 -0.7022 0.2002 -1.9303 2.3287 1.5223 3.914 -0.5628 3.4734 -0.5509 -3.0399 -1.6625 -2.8948 -2.7515 -2.1861 -0.2249 -0.3305 -2.4177 -3.8203 -2.2104 -1.3701 -2.2143 -3.3292 -5.217 -4.2316 -5.4409 1.0633 2.5538 4.6662 4.4394 2.0343 4.7875 -2.6242 3.9393 0.3879 -3.9882 -3.752 -3.0143 2.2685 0.4581 2.2656 0.3728 0.5149 0.8614 -1.5007 -1.0315 -0.6249 1.0699 1.5528 1.0912 1.1105 0.3982 0.4143 -0.2756 -0.2429 -0.2256 -0.9167 -0.9332 -0.2291 0.7109 -0.0973 0.3603 0.9614 -0.759 1.4128 -0.3787 -1.1232 -0.8399 -1.8859 -1.7455 -1.5907 -2.52 -1.2315 -1.6331 -0.2982 -1.2709 0.4281 1.9478 1.9989 2.355 1.9237 1.5079 0.3707 0.9461 -0.2949 -1.4381 -1.4579 1.6753 -1.3496 1.1127 -0.6183 -1.2713 -0.7305 -2.3438 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03872B5F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.9666 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10794284 68 18336256960477745258 11135926 11 17902509625270881789 11828532 37 17750800046506198371 12202916 173 17693638334529891540 12422481 6 18202006542162733171 12633257 1 18410860974961297331 12655387 17 18116169908348113211 13402501 40 17910390580804858988 14040221 10 17830706804778099562 14725015 67 18265343811498511187 14950920 106 18116984688422249130 15264996 74 17200474586219230524 15274700 34 18270695246745142483 15351339 4 15100695857025327126 16120349 306 17625263391733837601 19301679 30 18264500645231116033 19315092 285 16483852636025277375 19611394 137 17479446847771908458 20764821 26 18192163791507309955 21133410 52 17331952233075560518 21458453 9 18126819781842145880 23572383 38 18268137669801105908 3298306 158 17687465664010564245 3383291 50 18263361387865570129 42626532 9 18121251794640225622 4403749 210 18056448825756590304 445580 102 17905890632073685015 45266715 3 17759498003445645877 463206 1 18338516451507336009 469060 322 17914870210145520854 508706 21 18337673001413135943 5309563 4 17689159328312823995 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 648.44 9.98 6.5 1.96 3.6 0.63 -0.45 -3.66 4.83 -3.27 -0.96 0.35 -1.31 1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1417.571 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 104 149 125 112 121 58 117 41 70 162 63 53 141 152 134 119 89 5 11 135 19 32 154 57 167 91 22 67 62 86 99 85 128 148 100 20 95 74 6 163 151 155 71 83 156 7 101 16 31 142 97 160 133 169 37 38 72 28 88 26 132 52 48 65 102 10 39 136 2 130 59 33 164 73 126 145 105 42 29 96 129 8 116 113 81 115 3 14 69 114 165 34 124 44 84 107 36 161 80 4 127 103 131 93 168 140 159 23 30 27 40 15 21 35 106 153 139 110 78 76 108 158 68 137 150 82 122 120 24 60 51 64 61 18 12 111 143 94 144 46 50 147 98 109 66 45 90 55 43 13 123 87 118 47 138 9 75 17 146 56 92 79 25 54 166 49 157 77 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.18 10 0.27 11 0.3 12 0.27 13 0.54 14 0.27 15 0.09 16 -0.15 17 -0.15 18 0.05 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.03 23 -0.01 24 0.12 25 0.09 26 -0.11 27 -0.15 28 0.62 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 0.18 33 -0.15 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.81 7 -0.55 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 5 3 19 25 27 29 rings 5 7 22 23 24 28 rings 6 15 16 17 18 20 21 rings 6 22 24 30 31 32 33 rings 7 5 6 8 9 10 11 12 rings 33 0 0 0 1 1 0 1 1 3