10281897 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 17 17 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 28 29 29 30 30 31 32 33 33 34 34 36 36 37 37 38 38 39 39 40 32 35 22 26 18 31 10 15 16 13 14 17 18 28 65 24 27 31 11 12 18 13 41 42 14 43 44 45 46 47 48 19 49 50 20 51 52 21 53 54 23 55 56 23 57 58 22 59 60 24 25 61 62 63 64 29 30 27 66 67 68 69 70 71 72 32 73 33 74 34 35 35 75 36 37 38 76 39 77 40 78 40 79 80 1 1 1 1 2 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 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 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 22 3 21 24 25 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 -2.2315 -2.4349 -2.5365 4.5862 -3.8215 5.2512 1.3642 4.7853 -3.8024 4.0994 3.7994 2.8802 2.4795 1.5954 6.433 4.943 0.1047 4.506 7.6595 6.1207 -1.0762 -2.4163 7.3947 -3.621 -2.4185 -2.6937 -3.9116 5.2188 -2.3359 -2.505 -3.9145 -2.3398 -2.5088 -4.1485 -2.4263 -5.4524 -3.0672 -5.6749 -3.2899 -4.5937 3.6976 4.5705 2.6428 3.0046 2.2959 2.5548 1.6512 0.7761 6.7073 6.2998 4.7073 4.1301 0.0192 0.1067 8.5157 7.9315 6.2863 5.8867 -1.0817 -0.9529 8.2451 7.2924 -3.5196 -4.5508 4.7884 -2.8203 -1.7824 -4.0126 -4.8221 6.3106 4.8088 4.8801 -2.2716 -2.5694 -2.5761 -6.3019 -2.0473 -6.69 -2.448 -4.7669 5.3355 7.18 0.8024 0.4007 -1.5726 -0.8764 0.652 -1.8806 -0.8735 -0.4189 1.0489 -1.2968 1.5194 -0.7366 -0.0563 -0.8563 1.1501 -0.5665 -0.5526 -1.3786 0.6123 1.1404 -0.5948 0.542 2.6731 -0.5867 -1.1487 -2.2862 3.268 3.4683 -1.8114 4.6581 4.8582 -3.213 5.4531 -3.6907 -4.0673 -5.0224 -5.3991 -5.8766 1.2424 1.7351 -1.3374 -2.338 2.5424 1.5751 -0.8125 -1.3887 -0.0845 0.9949 0.1361 -1.5322 0.907 2.2436 0.1003 -1.556 -2.44 -1.3133 -0.4814 0.8776 -1.0502 0.4279 0.6821 1.0411 -2.5921 -0.683 -1.1326 -2.2143 -0.6472 -2.3323 -3.2769 -1.5723 2.6556 3.047 5.4629 -3.0335 -3.7048 -5.3942 -6.0641 -6.9134 -2.6819 -0.0301 1.8066 2.4145 -2.2737 -0.5593 0.1101 1.996 -0.0444 0.2174 -0.1112 -0.0923 0.5114 0.5294 -0.2579 -1.9961 0.6628 1.6618 -1.0253 -2.8203 -0.1413 0.408 -2.526 -0.3599 0.2802 2.0971 1.3875 3.3135 -0.9788 1.423 -1.0707 -1.0948 1.3071 -0.7019 0.0482 -0.5683 -0.4854 -0.2181 -0.1352 -0.0016 -1.1822 0.2584 -1.1586 0.2257 0.158 1.6038 1.6234 0.2094 0.8018 -0.5365 -2.3888 -2.2663 1.7292 0.5924 -0.8208 -0.6734 -2.5947 -3.8893 -0.1178 -1.1995 -3.0453 -2.9091 -1.4414 -0.0561 1.2722 3.1802 1.8328 1.6008 1.7361 3.315 3.5223 4.0683 -1.8746 2.4215 2.2081 -0.7344 -0.5855 -0.1138 0.0339 0.2712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009CE3A900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 107.356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17908712730709046977 10319688 140 17331118807425396007 10319688 45 18411418440689699281 10622 236 17969200309738019858 10842077 115 17630881608394531446 11056379 131 18340772559004004565 11059845 2 17976796720132251722 11315621 246 18412834594228319862 11607047 191 16412141126378822875 11763715 3 18263656219483683029 12106331 60 18342166804589798358 12342043 65 17775012318809086266 12788726 201 18261943056335659657 131258 43 18124609827499244708 13690498 29 18337966618404966556 13782708 43 17846785096765925926 14068700 675 18188484782624257293 14394314 77 18337945822642811803 15064981 113 18049707534559629518 15400415 2 17907298745744763448 15484559 13 14066807868225858748 15684973 49 18335426703499893106 15968369 26 17769649807554352646 21716022 299 17903370534454139173 21796203 349 17757311358539263147 32027 91 17905591552844179967 3388396 114 17681583598730046804 4394409 98 17256540616713107958 4435113 14 17559139634635035086 508706 21 18272933786882013638 6058803 2 18113898209433226688 613672 6 18127107879241668543 6673363 416 18267599086337151612 6697151 62 17981582056966649551 6700243 42 17912683226068824916 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 789.39 16.73 9.75 2.44 32.62 8.05 0.19 -16.81 -5.19 -25.35 -2.19 3.8 -0.03 -1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1664.607 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 442.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 125 133 11 190 124 140 174 98 186 57 137 65 104 206 84 128 141 132 80 66 127 92 195 12 76 160 35 97 179 109 187 159 120 81 5 78 201 148 37 144 138 163 16 196 189 143 111 47 6 166 69 77 86 157 114 204 142 108 131 112 20 44 123 95 115 176 154 134 40 135 172 199 105 52 184 203 14 90 22 55 41 122 150 139 85 25 88 146 205 158 149 193 75 117 9 185 191 101 42 89 156 94 145 83 82 30 93 96 110 31 113 170 188 162 46 102 103 24 68 151 168 171 67 153 165 7 45 106 197 164 18 70 192 119 26 53 177 91 99 208 51 194 29 100 200 74 147 130 182 136 58 126 10 169 50 152 28 71 202 33 183 121 198 63 38 181 207 15 118 21 116 178 43 129 56 27 48 2 175 73 79 61 49 4 180 107 155 39 32 60 19 17 54 59 8 167 3 72 23 87 64 161 34 173 13 62 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.18 10 0.33 13 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.57 2 -0.18 22 0.42 24 0.3 25 -0.14 26 0.28 27 0.3 28 0.3 29 -0.15 3 -0.56 30 -0.15 31 0.54 32 0.18 33 -0.15 34 0.09 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.57 6 -0.81 65 0.37 7 -0.81 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.73 80 0.15 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 6 25 29 30 32 33 35 rings 6 3 9 22 24 26 27 rings 6 34 36 37 38 39 40 rings 6 6 15 16 19 20 23 rings 6 7 10 11 12 13 14 rings 40 1 0 1 0 0 0 0 1 2