70522797 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 17 17 17 18 18 19 19 21 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 19 20 8 38 11 42 16 20 9 11 16 14 22 10 17 20 14 15 13 15 12 29 14 18 16 19 30 23 31 32 21 24 33 34 22 25 26 35 36 37 39 40 41 27 43 28 44 28 45 46 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 8 2 17 10 20 2 1 11 3 6 12 29 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 5.0947 3.2798 -1.0619 1.805 5.7037 0.316 -1.9786 3.5897 0.0827 2.4537 -0.9571 -1.9746 2.708 -1.3567 1.0843 1.5803 3.866 -3.3491 4.1057 4.8733 -4.0558 -3.3266 2.6513 -4.0311 -5.4594 -4.0478 -6.1507 -5.4448 -0.9974 0.8853 4.1797 4.6934 4.3776 4.2077 1.8622 2.9419 2.2432 3.9645 -4.5964 -3.3351 -4.7096 -1.0409 -6.0471 -3.5209 -7.2365 -5.9787 -0.6551 2.3101 -3.0879 -3.2068 1.2973 -1.4646 1.2953 1.2733 -0.1057 0.2899 -2.2138 -1.1217 -1.019 0.1135 0.7749 -2.0124 1.9036 -1.1668 -1.5237 0.6477 0.0414 1.2568 2.6463 -2.4875 0.0598 2.4405 1.2623 2.452 -2.7739 1.8335 1.1485 2.6206 -1.6765 -2.4838 1.9706 3.2332 3.3538 2.9977 -2.7284 -3.3127 -2.4746 -2.5481 -0.8492 3.3875 1.2705 3.3933 -0.3122 -1.0058 -0.9082 0.4465 -1.2383 0.1314 -0.1453 -0.0718 -0.0113 -0.0102 0.2025 0.1042 0.1663 -0.0306 -0.08 0.2648 1.2953 0.1241 0.2829 -0.6054 0.0052 -0.1283 1.8137 0.2738 0.0165 -0.2443 -0.1026 -0.2329 1.1419 -0.198 2.0267 1.2122 1.3326 -0.2334 2.1544 2.6931 1.0859 -0.9382 -0.6326 0.4501 1.1337 -1.7167 0.1129 -0.3477 -0.0944 -0.3261 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043417AD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.3507 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.222 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18335143081403895412 10411042 1 17616820272321081851 1100329 8 17188130094222688496 11578080 2 17201622579485283794 11595378 159 16153698774427342605 12107183 9 17830448380441505235 12236239 1 17822012012399865877 12390115 104 18341628000989539441 12403259 415 18270964655961609648 12596602 18 16153713149756891049 12788726 201 17631454458521902929 12925494 130 18339920399640412169 13140716 1 18337097991096576138 13402501 40 18411135818466701197 13785724 45 17688024211280402002 13878862 14 18046039615694455317 13944108 23 17691687788498226245 14528608 73 18342171159654383637 14790565 3 18408327704407703693 15196674 1 18408886247788261971 18608769 82 18265059221947961227 18681886 176 18129370523642190922 19611394 137 17823155569629361273 20715895 44 18193552268983192473 21033648 144 18262226747341096981 21033648 29 18270111434996633920 21133410 127 18043239348120475060 21236236 1 18411701011284237303 21279426 13 18341337708360515758 21421861 104 17677884626812406746 21859007 373 17244120645514564581 221357 26 18202566155085320976 22393880 68 18343582975133278774 23559900 14 18412259540909274080 3004659 81 18335705988782014446 3298306 158 18201721747287416950 335352 9 18337673010546649550 338550 245 18261396684391426844 350125 39 18337390448331133485 3545911 37 18408887321915064949 4073 2 17895202124810463146 4214541 1 18409167697237651565 474 4 17967536787040624612 495365 180 17560791169876530344 5104073 3 18408321094738132355 5265222 85 18121515793757992884 5776283 40 18048610497567316644 59755656 215 18337956692482039332 7808743 9 18191868044707903696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.92 12.97 3.35 0.92 4.21 0.87 0.16 -6.77 -1.48 0.43 0.35 -0.97 -0.47 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1219.866 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.43 10 -0.14 11 0.72 12 -0.14 13 -0.12 14 0.34 15 -0.15 16 0.62 18 -0.14 19 0.42 2 -0.68 20 0.66 22 0.31 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.68 30 0.15 38 0.4 4 -0.57 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.47 7 -0.62 8 0.48 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 6 9 11 12 14 rings 6 1 8 10 13 19 20 rings 6 21 22 25 26 27 28 rings 6 6 9 10 13 15 16 rings 6 7 12 14 18 21 22 rings 28 2 1 1 0 0 0 0 1 1