66297458 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 35 7 7 7 7 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 2 3 3 4 4 5 5 6 6 6 7 7 9 10 11 11 12 12 13 13 15 15 15 16 16 17 18 18 19 20 20 20 21 21 21 14 10 15 24 8 10 8 12 9 17 7 8 11 9 13 16 14 17 22 14 20 18 23 21 25 26 19 27 28 19 29 30 31 32 33 34 35 36 1 1 1 1 1 2 2 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 31 32 33 34 35 36 4.7049 3.3319 1.16 0.6788 -3.6586 -1.0385 -2.0262 0.3464 -3.3411 2.4377 -1.3626 1.9713 -1.7303 2.9048 2.9292 -4.3218 -2.676 -2.7306 -4.028 2.3354 4.1131 -0.6245 -0.7271 4.1918 2.144 2.5278 -5.3459 -2.9883 -2.4986 -4.8148 2.6895 1.4646 3.1017 4.9141 4.5258 3.8114 -1.3451 1.3815 0.567 -1.7904 0.2493 -0.2412 0.0178 -0.5033 0.2611 0.2876 -0.254 -1.9976 0.0379 -0.9877 2.7297 0.5185 -0.0048 0.298 0.5385 -3.4268 3.6641 -0.4505 -0.1457 1.2087 3.0253 2.8358 0.7101 -0.0018 0.3128 0.7422 -3.5734 -4.0778 -3.7584 3.4071 3.6094 4.6988 -0.6936 -0.0777 0.3498 0.2134 1.5796 0.7819 -0.178 0.4286 0.2711 0.0184 2.1308 -0.1138 -1.5516 -0.2271 0.1603 -0.6828 2.4739 -2.4837 -2.0485 -0.3528 0.0018 2.9016 -1.928 -0.5886 -0.5451 1.1748 -0.3676 3.513 -3.5443 -2.7689 -1.3781 -0.2152 0.355 0.7034 -1.0113 0.1916 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F39E7200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.6275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 16733253643125818840 10366900 7 17968095270265007687 105312 117 18048598415771266988 11582403 64 17535150592496316136 11640471 11 17703520955515136993 11725454 13 17678713812781723513 12236239 1 17560800983449702459 12403259 415 17967537886573494289 12553582 1 18197788695912033750 12788726 201 16822203798578412666 13009979 54 17274258323102642438 13134695 92 18264486175075085574 13140716 1 18338529650432317210 13911987 19 18263383421011050950 13965767 371 13191173502012658207 15342168 16 18267315406854891561 15842332 3 17632583716744543155 16752209 62 16056593210803232247 17349148 13 18200864085600576450 1813 80 17699582346473224638 18186145 218 18410011035409182378 18219364 16 18191026900721225520 18915476 22 18407761443013378482 200 152 18130222653548115619 20600515 1 14764352583150536450 20645477 70 18409166593452285382 21033648 29 17822290219128367844 21065201 7 16443072694195367482 21486144 27 18334303079836020771 21639500 275 18411982464152881474 21756936 100 17487082169229217544 22112679 90 17060060315442977217 2255824 54 18272092678072867670 22907989 373 17114938354304797556 23526113 38 17970062236643570858 23557571 272 17168157732050293027 23559900 14 18409444761436216226 23598291 2 17703797998138352040 238 59 18336815425256252926 312423 11 17632863035510533911 341906 21 16081081589036803405 474 4 18343020034228734552 574716 61 17917429869068046836 6049 1 17749686107275314755 633830 44 17987259844205922936 7399639 24 18042692869570925899 7471813 234 17917426480760778360 7615 1 17632576011446600673 77492 1 17560802087303750907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 418.19 8.9 2.83 1.97 0.69 1.26 0.13 2.43 -2.33 6.42 -0.2 -3.33 0.06 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 900.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 9 2 8 7 6 4 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.11 10 0.41 11 -0.15 12 0.17 13 -0.15 14 0.11 15 0.37 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.87 20 0.14 22 0.15 23 0.15 24 0.4 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 4 -0.62 5 -0.62 8 0.62 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 donor 1 5 acceptor 3 2 3 10 cation 3 3 4 8 cation 6 3 4 8 10 12 14 rings 6 5 6 7 9 11 17 rings 6 7 9 13 16 18 19 rings 21 0 0 0 0 0 0 0 1 3