73265386 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 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 12 13 19 1 1 12 8 15 11 20 2 1 13 3 11 14 21 1 1 14 1 13 16 22 3 1 15 1 4 12 23 3 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 -2.0167 0.0272 -0.9178 -0.7099 -4.6709 2.425 3.4972 0.799 3.0322 2.5854 -0.9426 -0.2709 -1.7858 -2.7423 -1.3341 -3.5212 2.1074 4.4389 -1.6092 0.1822 -2.3496 -3.4546 -2.0651 -3.862 -2.9248 0.544 -0.4435 -0.3056 -1.3881 -5.1533 4.7102 4.6356 5.0466 -0.5598 2.1979 -0.4093 -0.0316 -1.4646 1.82 -2.6053 0.2012 -0.39 -1.8112 1.6531 1.1307 0.5737 -0.0719 0.4783 -1.2469 0.6278 -0.0922 2.4777 1.9712 1.0096 0.6837 1.232 -1.0276 -2.165 -0.7699 2.5181 0.0514 -0.0568 -2.2136 -0.4269 0.9803 -0.614 -0.9087 1.4392 1.8067 -2.7921 0.0102 -0.281 0.3836 -0.4241 0.0625 0.1281 0.5531 -0.7232 1.2432 0.2295 -1.617 0.8083 -0.219 0.3008 0.2684 -1.2636 2.0759 -0.1291 -1.9367 1.825 0.8122 -0.2842 2.2275 2.4055 -3.4883 0.3998 1.3066 0.2241 -0.4445 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 045DF0EA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 38.9573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.961 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11127187 94 14996580498440431073 11132069 177 15051740806689305141 11578080 2 17271969238926001801 12202030 40 17895473618599370294 12251169 10 16702305684442070040 12617007 42 16298669516067887519 13024252 1 11746947468489464989 13764800 53 14405179573564728522 15375462 189 18131064982618356204 15375462 478 18201725019952158829 16945 1 17897185708311628785 18186145 218 13479134644086558357 187816 3 14418129638622748909 200 152 18410008849260123298 22112679 90 16987707064483711540 22620623 9 17240752944451281111 23402539 116 15936680519279095902 23526113 38 18043782395315485765 23557571 272 17095515218921547036 23559900 14 18115307907298494544 27216 239 12174458501654260846 2748010 2 13842256150494325981 3060560 45 16155099715993101459 3286 77 18334012825904075796 347723 3 15357688700273258957 4072396 5 17346324774164312319 465052 167 17773607207526350487 5262128 65 16226062084363552310 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 314.4 6.77 1.98 1.61 2.17 0.48 0.76 4.45 -0.94 0.99 -0.48 -0.94 -0.35 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 626.975 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 182 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 27 10 58 53 45 51 60 28 25 14 16 55 38 3 44 33 24 57 48 15 2 47 50 30 54 31 36 56 6 59 42 5 46 49 20 26 23 13 22 17 52 18 35 8 43 32 34 39 21 11 19 9 41 40 7 4 37 12 29 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.56 10 -0.02 11 0.28 12 0.3 13 0.28 14 0.28 15 0.56 16 0.28 17 0.69 18 0.3 2 -0.68 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.16 8 -0.73 9 -0.18 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 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 1 11 12 13 14 15 rings 18 5 3 2 0 0 0 0 1 2