154279 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 8 8 8 8 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 20 5 10 11 20 8 16 34 6 9 21 8 22 23 8 10 11 13 14 12 15 16 24 17 25 18 26 16 27 19 28 19 29 30 31 32 33 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 5 1 6 9 21 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 -0.5195 3.6381 1.3122 3.6599 -1.1831 -0.7336 1.5294 0.7573 -2.6779 0.847 2.9253 1.5653 -3.5413 -3.1907 3.6374 2.9595 -4.9184 -4.5677 -5.4314 3.9323 -0.936 -1.2248 -0.9542 1.0409 -3.1537 -2.541 4.7242 -5.5911 -4.9678 -6.5036 4.689 3.0346 4.3336 4.6105 0.9449 -1.5606 -2.6931 3.1515 -0.2689 -1.4401 -0.3732 -1.6096 -0.0518 0.839 -0.4066 2.0258 -0.7076 0.8041 0.7809 1.9948 -0.5074 1.0043 0.3486 -2.2751 -0.4547 -2.3664 -1.2675 2.9735 -1.3784 1.3167 0.757 -1.0185 1.6683 0.5038 -1.7367 -2.4215 -3.2545 2.946 0.0869 0.2767 0.5775 -0.2988 -0.2991 0.5723 0.196 0.4375 -0.1933 0.0564 0.1506 -0.0952 -1.0706 0.781 -0.0218 -0.1395 -0.9735 0.8782 0.001 -0.9221 -1.3551 0.2542 1.6323 -0.1895 -1.8326 1.485 -0.0555 -1.656 1.6389 0.0773 -1.5012 -1.5314 -0.6478 -0.308 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00025AA700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.433 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.563 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17677058940713583091 10411042 1 17832140528879766122 10906281 52 18337402616891017192 10967382 1 18408885161446255816 11471102 20 18408039602301736394 11796584 16 15841558448345265134 12107183 9 17839752469521767153 12236239 1 18202562865915247561 12403259 415 17821726122671580901 12553582 1 18192987128058510010 12616971 3 18272654524367042641 13009979 54 17773886293773101770 13140716 1 18261110815774078682 13167823 11 18343862217275699631 13533116 47 18271804653360395999 13862211 1 18263640667839880586 14251717 144 18409725166469892303 14739800 52 17417234555014110616 15081414 286 18333735744663760781 15196674 1 18410011070053789819 15342168 16 18042689588073811973 15442244 35 18341897324992235680 15475509 8 17698188169791556382 15536298 74 18342455936986158579 15848702 151 18200877266527965295 16945 1 18261948557708626482 17492 89 18271243923526207511 17818456 19 17487345832871004665 17834072 33 18342172289431288039 1813 80 18127137372760939446 18186145 218 18260264144391213295 19422 9 18202562878198886319 200 152 18272364283414860807 204376 136 18188490310400368393 20612939 158 18409729560390280365 20645477 70 18410008836264666135 21033648 29 17168133538605036229 21120745 212 16309048562063117450 21267235 1 18341620274317168907 21503847 285 18409169870375078417 21709351 56 18339356358205316365 221490 88 18336552702128199795 22182313 1 17895457160095197764 2255824 54 18410009923049770858 23402655 69 18342737476450890309 23557571 272 13973694896776816419 23559900 14 18413387657472811570 23598291 2 18201426004729841135 25 1 18335138730142659640 2748010 2 18116727389916213122 29717793 49 18059850632980090805 3060560 45 18409726236228492286 335352 9 18337391547827028262 34797466 226 15841270471126002641 42630746 31 18410005555041345234 474 4 18335980964755749033 5104073 3 18408323315420632835 5281201 14 18259980448948267517 543358 83 18411983524709077715 602551 16 15697701710385284399 6034566 193 17391369771909593180 633830 44 18409446986144651951 7164475 11 18130510717179069544 7364860 26 18412826893678686948 77779 3 18412825802746379341 8272917 22 18411984658575182253 84936 182 18129378361952186216 90127 26 18040716944476639005 9709674 26 18410014376888801651 9971528 1 18271803484976414722 9981440 41 17478874434807406040 9999458 23 18260831483880559902 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 10.07 2.55 0.88 9.02 0.33 0.06 1.04 1.31 -3.93 0.07 0.52 -0.17 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 854.085 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.45 4 -0.53 5 0.42 6 0.06 7 0.09 8 0.42 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 1 5 6 7 8 10 rings 6 7 10 11 12 15 16 rings 6 9 13 14 17 18 19 rings 20 1 1 0 0 0 0 0 1 9