60190103 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 8 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 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 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 23 23 24 24 25 25 25 27 27 27 28 28 28 19 49 20 22 26 28 9 14 20 15 16 22 13 18 40 9 10 11 12 29 30 13 17 15 31 32 16 33 34 14 19 35 36 37 38 39 18 21 23 41 42 25 24 43 27 26 44 26 45 46 47 48 50 51 52 53 54 55 1 1 2 2 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 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 14 5 13 19 35 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 1.7566 -3.301 -4.4839 5.3103 -1.1988 -3.2693 2.3426 -1.0466 -1.7167 0.4535 -1.3717 -1.6108 0.9858 0.2487 -2.8449 -3.07 1.5509 2.7159 0.5127 -2.0887 1.6807 -3.8493 3.9906 2.9488 -1.4989 4.0866 -3.6706 6.4373 -1.5083 -2.8052 -0.7849 -1.0839 -1.5086 -1.0132 0.5922 -3.4919 -2.9923 -3.3756 -3.7396 2.9783 -0.2558 0.5387 0.8111 4.8352 3.0358 -0.9601 -0.8342 -2.3043 1.9033 -4.4403 -2.6782 -3.7665 7.3262 6.3953 6.563 4.2839 3.0472 -3.7421 -2.457 2.5058 -1.9207 1.406 -0.0007 1.3653 0.2315 -1.0291 -0.5196 1.5056 2.805 -1.4369 -0.9726 -0.684 0.0834 3.6253 3.2649 -2.0894 -3.1837 -0.48 -2.6671 4.4064 -1.8721 -3.8881 -1.5873 1.6019 1.316 -1.942 -0.6338 0.2437 -1.378 3.3666 -0.5972 -2.219 -1.417 -0.1238 2.1876 4.3944 3.0047 -2.7375 0.1933 -3.7501 5.0927 4.0196 4.9664 4.8036 -3.5532 -3.6894 -4.9678 -2.2196 -0.9599 -0.9982 -1.2011 0.9017 -0.9352 0.358 0.0636 -0.1557 0.0173 -0.3292 -0.719 -0.1955 -1.4469 1.0223 -0.1006 -0.0847 -1.4695 0.945 -0.0607 0.0509 -1.3471 0.8298 -0.0018 -0.0365 0.1873 0.1356 1.6201 0.2241 1.2847 0.4434 -1.7711 -0.6333 -1.3076 -2.4294 1.8039 1.3581 0.7901 -1.7443 -2.2224 1.8962 0.7701 0.1002 -1.4793 -2.2497 -0.0506 0.2647 0.1766 0.9621 2.397 2.1054 -2.0096 1.9847 1.6986 1.1374 0.539 1.3402 -0.4715 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966D9700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.2518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.998 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18122046629233379874 10411042 1 18410570729756898478 1100329 8 18410577271545679457 11014199 57 18410576188744097542 11045515 52 18186232927113225284 11115154 58 17771869884939491485 11578080 2 17416943136892450665 12107183 9 18411992360443860315 12160290 23 17837173062075953966 12553582 1 18410020956683831630 12788726 201 18338816536714184707 13009979 54 18130240340339485418 13140716 1 18413668006667054216 13533116 47 17906452487560058231 13583140 156 13901900090360847270 138480 1 15384152432877167070 13911987 19 17468210276051524340 13955234 65 17548698938589561179 13965767 371 17556340325232288913 14790565 3 17548139927026340848 14844126 61 18263082106741383322 14866123 147 18194962942116916251 14955137 171 17907009930800150496 15042514 8 18266743476155970020 16728300 4 17462853065027980915 1813 80 18200604699440189758 19591789 44 17038672933356115852 20028762 73 17984422937372514365 20101258 96 18336552629456166328 21120745 212 18341062864718747820 21796203 349 17975445656016595210 23559900 14 18191857032400966895 2747138 104 18339358678226550578 283562 15 17907599251516276133 4616759 239 17986092034546472386 463206 1 18192148415514529243 5104073 3 18195795286100513218 5265222 85 17112996067130674902 5309563 4 18339357573391748502 70251023 43 18263078971647365379 81228 2 18194660619226285321 9709674 26 17981601572933973942 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 537.81 8.85 6.19 1.22 10.69 3.8 -0.07 -10.85 1.6 -5.48 0.67 -1 0.4 -1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1158.071 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 294.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 13 5 4 8 14 11 7 6 9 2 12 10 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.68 10 -0.18 13 -0.33 14 0.48 15 0.3 16 0.3 18 -0.15 19 0.28 2 -0.57 20 0.57 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 0.06 26 0.08 27 0.06 28 0.28 3 -0.57 4 -0.36 40 0.27 43 0.15 44 0.15 45 0.15 49 0.4 5 -0.66 6 -0.66 7 0.03 8 0.18 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 5 7 10 13 17 18 rings 6 17 18 21 23 24 26 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 28 1 1 0 0 0 0 0 1 1