70448303 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 16 16 7 13 10 14 13 17 29 17 7 8 9 18 19 11 20 12 21 11 12 22 23 15 24 25 26 16 27 17 28 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 15 13 27 16 17 28 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 0.93 -5.1404 2.7145 5.7902 3.7203 -1.3135 0.07 -1.5991 -2.314 -3.8857 -2.8852 -3.6001 2.2244 -6.115 2.9506 3.9894 4.4638 0.4429 0.066 -0.8268 -2.104 -3.1017 -4.3289 -7.0538 -6.3021 -5.8479 2.6 4.5398 6.09 -0.5846 0.9679 -1.5386 1.0811 1.0493 -0.3838 -0.8731 0.9806 -1.2941 0.5245 1.4349 -0.8399 -0.9762 -0.017 -0.5985 0.2417 0.8257 -0.3708 -1.9537 1.6983 -2.3596 2.4989 -1.6007 0.5115 -0.7032 -0.5455 -0.9869 0.5061 1.4683 -0.2676 -0.3432 0.8469 0.0013 0.9445 0.5262 0.8399 0.5751 0.1851 -0.0575 0.2833 -0.1067 -0.1196 -0.684 -1.3532 -1.2709 0.0002 1.7413 1.0282 0.8388 0.1414 0.3228 -0.3644 -0.8795 0.149 -1.6054 -2.3015 -2.1683 0.8514 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432F4AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.3587 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.509 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18259987080725554853 10498660 4 18412268332807464752 11128504 68 18131912646127928901 114248 4 18060138738985372917 11543360 7 17561082501201902359 12596602 18 15574723529325825852 12616999 72 16845573084981809854 12670546 177 17418372506208288277 12714333 28 18334856117368906693 13533116 47 18114457851755954354 13551218 46 8935008070441735641 13675066 3 11314308381833135374 14251718 22 18131349730734673527 14251764 18 10953747694236794993 14420673 8 8430054073957039448 14528608 73 18273212014784203477 14617045 38 8862950497984308272 15527383 91 12612753532300628606 15537594 2 12175622858381930189 15885798 251 8934999269805741887 17834072 33 17346876767165687693 1813 80 12823301208099142962 18186145 218 17822298929016153762 200 152 16487258759427666371 20645477 56 18335140903733812403 20645477 70 17346326942732810190 20871999 31 18059285569792503231 21150785 3 18343294895467408599 23402539 116 18335698385840594142 23402655 69 18060142033241113124 23557571 272 18270686496662799451 23559900 14 18413393116334196118 2767999 5 17749105595570022045 300161 21 18187359930911253375 328317 168 18334859428398392616 34797466 226 17775009015551948485 351380 180 18410856590353640992 351380 3 12103846747894420197 3545911 37 18334861614494593726 4028521 119 18410576162937415997 42 15 11314026881112812714 441001 317 18412267246054034432 4463277 17 18343866594322127953 465052 167 11887668507141044525 474 4 17603592932341301314 5104073 3 18114468851361852451 5281201 14 17346048774875486196 5924683 9 13479714095542104385 9971528 1 17531249427016063718 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 320.51 12.87 1.41 1.01 0.71 0.02 0.15 3.97 2.94 -0.11 -0.22 -0.66 -0.08 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 663.301 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 18 38 77 6 83 62 9 72 87 70 81 39 33 29 13 21 58 69 20 35 79 5 54 65 73 44 75 23 2 71 66 64 59 15 28 4 86 32 52 74 34 47 10 3 17 48 63 42 14 82 16 78 67 40 19 68 27 45 7 51 11 85 31 60 41 30 57 80 61 84 49 8 12 53 22 56 43 26 50 25 24 76 46 37 55 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.43 10 0.08 11 -0.15 12 -0.15 13 0.71 14 0.28 15 -0.14 16 -0.14 17 0.71 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 27 0.15 28 0.15 29 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.14 7 0.42 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 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 17 anion 6 6 8 9 10 11 12 rings 17 0 0 0 1 1 0 0 1 1