71231918 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 8 8 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 17 17 18 19 21 21 9 30 11 31 19 21 20 21 16 18 34 8 16 28 9 10 22 11 23 13 14 12 24 14 25 26 15 17 27 16 18 19 29 20 20 32 33 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 8 7 9 10 22 1 1 9 1 8 11 23 1 1 11 2 9 12 24 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 -4.2711 -3.9608 3.4801 4.3608 0.3639 2.7427 -1.4473 -2.0157 -3.499 -1.1928 -4.0451 -3.2422 0.2724 -1.7566 0.8047 -0.0939 1.1505 2.185 2.5037 3.0061 4.6548 -1.9303 -3.6225 -5.1064 -3.5409 -3.4535 -1.1447 -2.0717 0.7945 -5.1966 -4.3363 5.1637 5.3286 2.0556 -1.2896 1.4506 2.2302 -0.011 -3.1699 -2.3311 -1.7857 -0.5153 -0.4459 0.6198 0.9809 1.9105 0.4423 1.691 -0.8709 -2.0461 1.5365 -1.0935 1.2874 0.0099 1.3999 -0.5147 -0.8263 0.9981 1.7564 2.9553 2.4692 -2.5844 2.5618 -1.2354 2.3473 1.6231 1.6443 -3.0105 -0.7438 -1.3096 -0.1763 -0.2314 0.4081 -0.073 0.1439 -0.2983 0.1095 0.2651 0.0379 0.9495 0.1535 0.8544 0.1031 0.2238 0.0536 -0.0195 -0.0705 -0.1045 -0.2755 -1.3933 1.1325 0.3105 1.993 0.6932 1.3024 0.2068 0.0578 -0.4504 -1.3312 -1.2202 0.5537 -0.1513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043EE9AE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.9837 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.184 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17256809988730512139 10498660 4 18409165502356720461 10616163 171 18343023323773068439 10967382 1 18410859836990032344 11370993 70 18409726291941338336 11471102 20 18337388227843324718 11578080 2 12469492767617789319 12553582 1 17473547945500930387 12788726 201 17273981229783949777 13140716 1 18337680697851975970 13380535 76 18411421747709255874 13583140 156 16733539541280248481 138480 1 17905892470441286354 14787075 74 18267865163196085719 15196674 1 18411420604815165626 15309172 13 18335709338012434689 15420108 30 16473203410733339744 15442244 35 18196657293755829010 15536298 74 18271810077566584670 16945 1 18267595778346312306 17492 89 18341333310172443711 18186145 218 18339367365879461204 19591789 44 18410577253790621834 200 152 18202844378713467445 20510252 161 18196942286136766515 20645477 70 18340486647415904007 21267235 1 18340779203234151766 21501502 16 18341614771983729171 21524375 3 18411700997665962914 221490 88 18337963306711102123 22393880 68 18339360764514675556 2334 1 18411422816744409224 23402539 116 18343578568555076300 23402655 69 18342738498621575101 23559900 14 18272653463721331488 25 1 18409448063775072778 25147074 1 18058444306248015937 2748010 2 18336842947364526450 3091708 16 9048011442800804074 335352 9 18123192294563816110 350125 39 18265060304606637289 352729 6 18193849364444527546 4028521 119 18411417332155808597 4280585 95 17410224906299523182 474 4 18336267864117814641 5104073 3 18410576171310930787 58051976 378 18341611486434253836 633830 44 18200886058405050461 69090 78 18410574028327964458 7364860 26 18197220252257318062 84936 182 18272930501348206848 9709674 26 18342185483112210278 9981440 41 18265890444623379402 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 391.97 8.2 2.7 0.78 0.46 1.22 0.04 -3.28 1.45 0.46 -0.29 -0.56 -0.18 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 882.968 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 203.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.68 10 -0.17 11 0.28 12 0.14 13 0.03 14 -0.29 15 0.09 16 0.54 17 -0.15 18 0.08 19 0.08 2 -0.68 20 0.08 21 0.56 27 0.15 28 0.37 29 0.15 3 -0.36 30 0.4 31 0.4 34 0.45 4 -0.36 5 -0.57 6 -0.53 7 -0.73 8 0.44 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 3 4 19 20 21 rings 6 13 15 17 18 19 20 rings 6 7 8 10 13 15 16 rings 6 8 9 10 11 12 14 rings 21 3 3 0 0 0 0 0 1 31