60535798 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 35 16 16 8 8 8 8 8 7 7 7 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 7 -1 11 1 1 2 2 2 2 3 3 6 7 8 9 9 10 10 10 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 18 19 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 27 23 4 5 9 18 18 23 17 11 11 15 16 17 19 38 28 13 14 17 29 15 30 31 16 32 33 34 35 36 37 20 21 39 40 22 41 24 25 23 42 26 43 27 44 28 45 28 46 1 2 2 1 1 1 1 2 1 2 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 2 1 2 1 1 1 2 1 2 1 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 -1.4139 3.5789 0.918 4.9039 3.2399 0.8331 -5.0257 -4.6657 3.1662 -0.3124 -4.5361 2.0393 3.2664 1.8178 3.3053 1.8782 0.8072 2.417 -1.6288 2.46 -2.3927 1.246 0.3215 -2.9457 -2.5496 -3.6557 -3.2597 -3.8127 2.2001 3.3345 4.1623 2.6189 0.8825 2.5062 4.2646 1.7987 1.0287 -0.2182 -2.1666 -1.5312 3.3193 1.0696 -2.829 -2.1221 -4.0723 -3.3623 3.8612 1.3223 2.487 1.5501 1.7169 -2.2761 1.5068 2.308 -0.3274 -3.335 1.4047 -2.9346 -2.3676 -2.2719 -0.8409 -0.7481 -2.8095 2.0753 -3.3189 2.4099 -2.0771 3.0124 3.1151 -1.9406 -1.0595 -0.787 0.0942 0.2304 -4.0103 -2.7426 -2.7313 -2.6126 -2.569 -0.4478 -0.5231 -0.3565 -0.3848 -3.8155 -4.2052 -3.4183 2.2319 3.3496 -2.727 -1.1517 -0.7153 0.8657 -1.0674 0.984 0.6069 0.4498 2.3339 -1.8561 1.7871 -0.2247 0.7678 -0.1282 0.6363 0.0979 -0.6186 1.4587 -0.6248 1.3895 -0.7501 -0.1109 -0.7244 -1.4464 -0.3661 -1.8864 -0.8703 0.9073 -1.3072 1.2394 -0.9751 0.2982 0.2512 -1.6468 -0.0975 2.1294 1.9426 -1.2593 -1.0468 2.4083 0.8046 0.7609 -0.369 -1.8118 -2.0798 -2.9002 1.6485 -2.3021 2.2408 -1.7338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039BB3F600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 51.6135 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18339077206542051503 11513181 2 17917991650679561870 12100795 323 18338222787334187805 12156800 1 15309100319005192417 12422481 6 18268403838342296210 12539773 59 17774717679699344727 12633257 1 17749379416577342539 12978246 48 18192995048167477889 13122387 1 18192984920576662645 13402501 40 18122060897352178469 13965767 371 18268689702337733250 14725015 67 17684638840968828937 15003188 8 18338780295511161233 151778 21 18337972171950485649 15475509 84 17394727276820586450 17093844 170 18337388240944952620 17859628 37 18411418375748621671 17921350 177 17750775706182115805 20764821 26 18120634869320216077 21864079 5 18342736321300386043 22749437 52 18124866017591766566 35225 105 17256508735091007870 445580 8 18335419101270960392 5081480 168 17486248597449529054 5895379 119 17907862052507076236 6287921 2 18267593591881476206 7064713 232 18270388507768808144 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 545.58 8.52 5.5 1.74 5.22 0.86 -0.24 2.7 -3.12 -0.37 1.89 -0.3 0.39 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1116.033 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 318.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 14 33 73 64 39 75 86 71 84 8 87 68 36 53 83 63 13 23 85 55 32 65 80 46 59 49 48 69 28 52 76 29 74 67 78 17 5 42 10 89 43 21 61 38 12 50 60 4 70 72 31 47 15 37 2 11 77 79 26 16 88 90 82 40 35 9 81 58 41 24 22 30 56 25 18 66 57 45 34 27 51 62 54 19 44 7 6 20 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.06 10 -0.73 11 0.91 12 0.06 15 0.36 16 0.36 17 0.57 18 -0.02 19 0.44 2 1.5 20 -0.15 21 -0.14 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.13 3 -0.08 38 0.37 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 6 -0.57 7 -0.52 8 -0.52 9 -0.85 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 hydrophobe 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 5 3 18 20 22 23 rings 6 21 24 25 26 27 28 rings 6 9 12 13 14 15 16 rings 28 0 0 0 0 0 0 0 1 2