21377390 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 53 8 8 8 8 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 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 13 13 15 15 16 16 17 17 17 18 18 19 20 21 21 22 22 23 10 20 23 12 14 8 10 12 12 14 25 9 13 15 17 11 14 16 18 24 19 26 20 27 28 29 30 19 31 32 21 22 33 23 34 1 2 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 11 10 14 16 27 20 2 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 6.774 -0.8569 3.9446 -2.0904 2.3279 -1.5712 0.0752 -2.9634 -3.406 -0.6092 0.802 -1.2726 -3.865 1.1695 -4.7499 1.79 -2.463 -5.2089 -5.6515 3.2296 4.0382 5.3332 5.2237 -3.5352 0.2857 -5.1085 1.5639 -2.023 -1.672 -2.9956 -5.9105 -6.6977 3.7391 6.228 0.447 1.6314 0.7886 -2.5423 -1.7064 -0.4176 -2.0978 -0.015 1.0664 0.5312 0.0752 -1.739 -0.7244 -1.3057 1.4387 0.9486 1.8441 -0.3522 0.7295 0.6549 0.2234 0.0829 0.4385 -1.5639 -3.0523 2.2808 1.9753 2.6775 1.2202 2.2695 -0.9031 1.0198 0.0311 -0.2395 -1.711 0.9521 -0.6347 -0.8459 -0.0966 0.0407 -0.3304 0.0598 -0.7021 0.4587 0.3312 -0.3869 0.8534 -0.0404 -0.6701 0.577 -1.5617 0.8852 0.1235 0.5131 1.5386 0.9854 -0.3388 1.4601 -0.6098 -1.2563 0.8534 -1.0071 -1.989 -2.421 1.5048 0.1494 2.5596 1.4998 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0146316E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.6991 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10591671 39 18260841405397133204 10595046 47 17022901246409625352 106641 1 13840278008421292133 10670039 82 18270128916088670900 12011746 2 18202285796841948056 12107183 9 16376323357639700312 12236239 1 17821729446955188168 12390115 104 18058458612315119937 12403259 415 18412538829974718336 12403814 3 18187076265769954919 12592029 89 18333729091895971754 12596602 18 16225765215960652496 12616971 3 17749658663215106242 12969540 114 18131340895823473959 13140716 1 18127684044387155081 13533116 47 17703512082788053734 13583140 156 17096064923475200503 14251752 14 18335704923740687182 14341114 176 17022624165068251376 14341114 328 17240481394632346609 15099037 51 18272368693623782288 15183329 4 16343707603848071772 15685185 35 16083931648780175524 15961568 22 17530972362791581140 1601671 61 18409446981833912216 17834072 8 17988929972656872910 19784866 170 18261112963357764683 200 152 15123512519103351898 20645477 56 18411414020698872759 21033648 29 18270663312608957033 21236236 1 18129373959969390567 21267235 1 18200037377505485547 2215653 11 17489595558774278092 22182313 1 18265612091654973143 23198884 109 15841552976962987567 23402539 116 17846208973261122949 23557571 272 17895192165034569437 23559900 14 18120643635449077010 23569914 152 16263207710113604813 23569914 2 16013485920765036652 23569943 247 16772688598033901422 3004659 81 18335703802928588238 335352 9 18272369789230683524 3545911 37 18343586243904194630 3759504 43 18187083983278144419 4325135 7 17458068174664354941 5104073 3 18189620432845346987 5385378 56 18271531883792394883 542803 24 17821446872245264680 57527585 21 18120065335699518861 59755656 215 18202007595068141134 59755656 520 17632304475399096823 633830 44 17703779371271234840 6669772 16 18059580152872583030 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 451.83 14.52 1.85 1.3 10.83 0.58 0.09 -4.36 2.15 -1.44 0.68 1.32 -0.2 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 969.877 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 254.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 4 7 3 8 2 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.03 10 0.62 11 0.03 12 0.69 13 -0.15 14 0.62 15 -0.15 16 -0.11 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.17 24 0.15 25 0.37 26 0.15 27 0.15 3 -0.28 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.57 6 -0.24 7 -0.49 8 0.12 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 3 20 21 22 23 rings 6 6 7 10 11 12 14 rings 6 8 9 13 15 18 19 rings 23 0 0 0 1 1 0 0 1 3