69756185 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 43 8 8 7 7 6 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 20 20 20 21 21 21 18 20 19 21 5 32 33 13 15 6 7 11 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 13 14 34 35 15 16 17 18 36 19 37 19 38 39 40 41 42 43 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 37 38 39 40 41 42 43 -4.2882 -4.8475 3.1707 -0.2011 2.9291 3.9164 3.2802 5.392 4.7574 5.6742 1.4466 0.4317 1.0797 -0.9089 -1.1838 -1.9593 -2.5158 -3.2822 -3.5605 -3.9123 -5.4184 3.7649 3.7251 3.0119 2.6815 6.0136 5.6812 5.008 4.9329 5.5353 6.7204 2.6099 2.8963 0.6693 1.791 -1.6798 -2.7525 -4.8368 -3.3367 -3.3959 -6.4471 -4.8591 -5.4342 1.6743 -1.0468 0.9147 -2.0498 0.1312 -1.0704 1.0098 -0.6672 1.404 0.1899 -0.2879 0.6582 -1.6176 0.2535 -1.1294 1.1866 -1.5308 0.7571 -0.6034 3.05 -1.2261 -1.6748 -1.7304 0.4654 1.9298 -1.5694 -0.1239 2.091 1.952 -0.4122 0.5156 1.7648 0.3746 1.7191 -2.4344 2.2352 -2.5934 3.6367 3.3412 3.2962 -1.5753 -1.9788 -0.2792 0.1006 0.0146 1.5255 0.1425 0.2979 0.3301 -0.937 0.2573 -1.0226 -0.9691 0.2393 0.2294 0.195 0.176 0.1329 0.1643 0.0793 0.1101 0.0672 0.1469 -1.2802 1.2346 -0.5272 -1.8534 -0.9488 0.2216 1.1647 -0.2053 -1.9557 -1.8755 -0.9606 1.5258 2.345 0.2645 0.2054 0.1994 0.0463 0.1314 -0.7384 1.081 -1.1557 -1.8448 -1.8291 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428651900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.603 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18410853300139647963 10411042 1 17978231891954797923 10498660 4 18410293588222665964 10595046 47 18335422395800624126 10670039 82 18334861610627252108 10912923 1 17968093105838795920 11315181 36 17967535705220432576 12107183 9 17757263787011539178 12236239 1 17894348895144294990 12390115 104 18200607891038597465 12403259 415 18131064943932242904 12403260 363 18409725175081023357 12670546 56 16805594859191003644 12916748 109 18409174337083050354 13540713 5 18194107531219343875 13862211 1 18341325664808403066 14251764 18 18260545624628196882 14528608 73 18335421287656896340 14790565 3 18335146375443318588 15042514 8 18194967563876519683 15183329 4 18113621171289777046 15196674 1 18409730629858177442 16752209 62 18412539929127286218 17349148 13 18409164424171937207 17844677 252 18272091616941886040 17980427 23 18186811266272227941 1813 80 13542198220082360856 18681886 176 18341611530201201578 200 152 14979964661689446642 21033650 10 18126315011098828012 21236236 1 18411982447305470921 21267235 1 18410300228373818539 21279426 13 18198347252013411886 21709351 56 18335416837865224988 221357 26 18201717383727107929 23366157 5 17970912146015305483 23402539 116 18341890770930040932 23557571 272 18201726149676146989 23559900 14 18268707393086615352 25147074 1 18264759979166248659 3004659 81 18337113372435045182 34797466 226 17774733068715131980 350125 39 18410578392500443257 3545911 37 18341332189464859169 4214541 1 18409731742144093176 474 4 17168432683209123132 4990 188 17989211434374174254 5104073 3 18335420140737137704 542803 24 18040719164599768880 54446538 1 18334858337840735412 559249 180 18338514136773112290 633830 44 17821731611286396234 9709674 26 18412269402149281071 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 410.47 12.63 2.16 0.94 3.38 0.89 -0.09 1.39 -3.07 -2.39 0.02 0.48 0.09 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 881.764 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 226.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 19 27 13 21 30 17 16 26 11 15 4 8 31 29 25 9 28 5 23 3 20 24 14 7 18 12 22 10 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.36 11 -0.14 12 -0.15 13 0.16 15 0.31 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.28 21 0.28 3 -0.99 32 0.36 33 0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 14 15 16 17 18 19 rings 6 4 11 12 13 14 15 rings 6 5 6 7 8 9 10 rings 21 0 0 0 0 0 0 0 1 1