70617143 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 15 15 16 16 7 14 30 14 5 6 17 18 7 19 20 8 9 10 12 21 13 22 14 23 24 12 13 15 25 26 16 27 28 29 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 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 -2.9395 -5.4958 -4.1163 -0.3052 -1.3398 1.0947 -2.7365 1.8372 1.6481 -3.878 3.6866 3.1331 2.9441 -4.482 5.0387 5.9107 -0.5106 -0.3737 -1.3108 -1.1411 1.4161 1.0772 -4.6555 -3.5146 3.698 3.3399 5.3761 6.9028 5.6715 -5.89 -1.6671 1.383 1.5048 -1.0901 -0.3874 -0.6382 -0.8782 -1.3092 0.4521 -0.333 0.2005 -0.8898 0.8714 0.9328 0.6369 1.2116 -0.9046 -2.1789 0.696 -0.5847 -2.1588 0.9856 -1.1032 -0.1491 -1.4251 1.733 0.452 1.4851 1.4074 2.2097 0.999 -0.9916 0.8095 0.631 -0.2416 0.3071 0.0751 -0.6647 0.9785 -0.7558 -0.2935 -0.9648 0.6782 -0.2081 -0.6059 0.2476 1.6937 0.5059 -0.0802 -1.3012 -1.1955 1.7338 -0.8036 -1.7719 -1.7244 1.2097 -1.6236 -0.0969 1.2867 -0.6402 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435883700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.7958 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18333730213367504943 100836 57 18259988171151564269 10354089 29 15864072065873911788 10498660 4 18334569110601224701 11046707 91 11455894654542023275 11401426 45 17632297917352976138 11471102 20 17917714600072767262 117890 112 18333448772861529676 12500047 106 18411981394516666351 12596602 18 15068346730466463972 12670543 26 18060149721760107036 13288520 33 11024110953920582971 13675066 3 14779540175692903134 13740256 8 9295289447893037958 14123255 352 18334857229306623749 1420 369 10663808694517414885 14252887 29 13262667128753767960 14341114 176 11819276646341769958 14576447 43 14692853588406362166 15880784 105 10881695602189357581 19050596 39 13551481358190482223 193927 3 11455885910204802157 200 152 16559034886962845291 20281389 69 18040431096690386692 20645477 56 18409450302133698003 20645477 70 17846504677586149510 20871999 31 17988634242499571543 21150785 3 14836117793279741952 212847 35 18334570214101500888 21637258 2 13182751299627411316 21709351 56 18130504249047505476 221357 26 17704067374667125769 22289505 5 18202281381953346764 22646028 1 11600004358034202511 231179 274 18272373087718197950 23402539 116 18261950842894829198 23402655 69 17989489610610312110 23557571 272 18338241573695220231 23559900 14 18409173191023445918 270888 7 18188766120922358181 2916195 48 18261672670457961640 29717793 49 14476967791543725904 351380 3 11239996759004395525 3545911 37 18341896303280278763 4028521 119 18339074896498759045 4072396 5 18201991115663845586 42 15 10665227046820307975 441001 317 18410576197207470697 49783359 22 7997972357890809081 5104073 3 18113058216144804611 5924683 9 13768222618403103665 633830 44 18187361064872491814 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 311.66 12.7 1.51 1.02 1.79 0.05 -0.01 6.66 2.52 0.73 -0.08 0.2 -0.04 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 637.467 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 179.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 26 3 6 32 7 44 20 34 9 31 5 46 12 4 24 15 16 27 29 38 21 41 45 35 19 25 14 18 23 30 28 2 11 13 47 17 10 40 43 39 36 48 33 49 42 22 37 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.12 11 0.03 12 -0.15 13 -0.15 14 0.66 15 -0.18 16 -0.3 2 -0.65 21 0.15 22 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.5 4 0.14 5 0.06 6 -0.14 7 0.45 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 10 anion 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 14 anion 6 6 8 9 11 12 13 rings 16 0 0 0 0 0 0 0 1 5