68070505 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 37 38 39 40 41 42 8 8 8 8 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 21 21 21 11 17 20 18 21 15 36 9 10 11 7 8 22 23 9 24 25 10 26 27 28 29 30 31 12 13 32 14 33 15 16 19 17 34 18 19 35 37 38 39 40 41 42 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 12 11 32 13 33 14 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 35 36 37 38 39 40 41 42 -2.6528 3.104 5.2018 2.0944 -3.4952 -5.7871 -4.3678 -5.8912 -3.3333 -4.8454 -2.494 -1.143 -0.129 1.2725 2.3257 1.538 2.8568 3.91 3.6443 1.9719 6.2192 -6.0636 -6.4947 -4.2885 -4.1524 -5.7447 -6.8946 -2.3277 -3.462 -5.0363 -4.9097 -1.0391 -0.3166 0.6962 4.4232 2.9435 2.354 1.3763 1.3725 7.1822 6.1827 6.1936 -2.2809 2.4642 0.6516 -2.9323 -0.3268 1.4504 1.988 0.0321 1.042 -0.8795 -1.1221 -0.5397 -1.139 -0.6853 -1.5948 0.6774 1.1307 0.2212 -1.1415 3.3266 -0.3426 1.4523 2.1062 2.9754 2.1177 0.0572 -0.3671 1.4249 0.9911 -0.9921 -1.8765 0.3513 -2.0377 1.3584 -1.8923 -3.4031 4.3474 3.1178 3.3079 0.1766 -0.8566 -1.0387 0.7609 0.2045 0.0118 -0.3284 -0.1801 -0.2452 -0.0852 0.309 -0.6945 -0.324 0.3729 0.5 -0.137 -0.0984 -0.1962 0.0365 0.0732 -0.0244 -0.1591 0.2981 -0.0943 -1.3066 0.2741 -0.553 0.9829 1.396 0.125 -0.5062 -1.7824 -1.398 0.1232 1.1073 -0.7207 0.0841 -0.2389 -0.3811 0.4043 1.1934 -0.6186 -0.0479 -1.0609 0.7511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040EAC6900000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.1011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 18410005559236228791 11405975 8 18260827150100160011 11578080 2 13841992173441252676 11595378 159 16443614714968587349 12107183 9 17620758284836612651 12236239 1 17489869353663992398 12596602 18 14418145023327719253 12633257 1 18187352234066011136 13402501 40 18335700529018939701 14251764 18 18113332016673949762 14466204 15 18409440376390515176 15196674 1 18409729517799192957 1601671 61 18409729547995904340 17844677 252 18412553123989291491 18681886 176 18201714094098683554 200 152 17917992776071515435 20645477 56 18260267447774990735 20645477 70 18059861606126348494 21033648 29 17988347261100071778 21065198 57 18336266842010861987 21279426 13 18193557770408505036 21315763 129 18410572933111492331 21421861 104 17532360968831444514 21709351 56 18342733061229765550 221357 26 18412260614930783357 22289505 5 18340204098897718924 23227448 37 18340767135003765383 23402539 116 18343858926808329711 23402655 69 18343862199547262767 23559900 14 18413102870622453355 335352 9 18411138043887027662 351380 180 18411135848800042909 3545911 37 18410294709530415883 4072396 5 18339069420605490930 4073 2 18041003976560983850 4214541 1 18409729569301844675 4325135 7 18272647966142119975 5104073 3 18261672678894747347 5281201 14 18412547574543424607 543358 83 18339927017429991354 59755656 215 18410296870089051990 59755656 520 17240482516051535867 6328613 192 18114471153691663212 8272917 22 18343304725746079598 9709674 26 18410860962446128319 9995097 60 18411139151381934899 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 403.71 13.94 2.76 0.69 6.01 1.15 0 2.76 0.65 -1.01 -0.18 0.23 -0.03 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 839.769 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 228.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 9 7 11 19 20 13 4 10 21 15 16 1 17 24 3 22 14 8 25 5 6 18 12 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.57 10 0.3 11 0.62 12 -0.14 13 -0.18 14 0.03 15 0.08 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.28 21 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.53 5 -0.66 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 14 15 16 17 18 19 rings 6 5 6 7 8 9 10 rings 21 0 0 0 1 1 0 0 1 5