53383423 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 12 12 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 32 33 34 34 35 35 36 37 37 37 11 17 31 37 8 12 17 9 11 39 10 13 32 36 10 11 38 14 15 16 18 13 19 21 40 41 42 43 44 45 46 47 48 20 22 23 24 49 26 27 25 50 29 51 30 52 25 53 54 28 55 33 56 32 34 31 57 31 58 33 59 35 60 36 61 62 63 64 65 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 8 4 10 11 38 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 0.3595 -1.6278 3.5942 0.0927 -0.0579 2.8479 -4.8451 0.5114 -0.3224 1.9635 0.2612 1.0943 2.444 -0.6403 -1.5201 0.9157 -1.1981 2.3966 0.7811 -2.1516 3.4471 1.8051 3.3908 1.7896 3.1226 -2.986 -2.2263 -3.8997 2.2076 3.7932 3.2016 -3.9811 -3.1348 -4.7514 -5.6427 -5.6497 4.6154 -0.1091 -0.0995 0.1971 -0.8467 -1.5165 -1.325 -2.3966 -1.7958 1.8076 0.7843 1.1313 -0.2399 4.494 1.0345 3.8553 1.5297 3.9073 -2.9276 -1.582 1.7441 4.5692 -3.1733 -4.7256 -6.3083 -6.3251 5.5565 4.2882 4.8033 -1.5284 -3.3924 4.9819 -1.9999 0.737 -1.3002 1.9615 -0.6417 1.0962 -0.3553 -0.5499 -3.0191 -2.6282 2.5938 0.2887 0.7828 -2.2957 1.0593 -4.3803 -1.187 -3.5963 1.8128 1.6239 -5.3341 -4.9433 -0.8363 -0.4827 0.2225 3.1308 2.9419 3.6955 0.9419 0.57 0.5965 1.6467 2.2908 5.496 0.0956 1.4712 3.1957 2.9047 2.8447 -0.7868 0.4348 0.6047 1.272 1.1413 -0.2879 -4.7417 -3.3011 1.3839 1.0475 -6.3822 -5.6839 -1.3882 -0.7406 3.7125 3.3181 1.1065 0.0706 1.949 3.1191 4.9496 5.5276 6.53 -2.1481 1.3025 1.2929 0.4674 -1.8108 0.4974 1.5483 0.0662 -3.1853 0.4226 -1.4122 0.3298 0.3031 -3.2654 -3.6986 -4.032 0.9484 0.6539 0.1891 1.0949 0.1503 1.6678 -0.1452 0.0336 0.0152 0.0375 2.2903 0.1738 1.8825 0.0693 1.0832 1.3844 2.4254 -0.8745 -0.7086 0.5119 0.4392 0.58 -1.1095 -2.8934 -4.2954 -2.656 -3.7454 -3.0578 -4.7116 -3.6225 -5.0597 -4.0973 0.1404 0.1437 2.3029 -0.9412 -0.0848 -0.105 -0.8991 3.1268 2.6746 -0.5885 3.3717 -1.8261 -1.5085 0.6996 0.5633 -0.6056 0.7465 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90FF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 143.3778 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 11059845 2 17909239698007329368 11434127 23 17555754435579841288 11582403 64 17773605003437669780 12293681 4 17044001698948018764 12422481 6 17386276709859601748 12608794 3 17972001848159265323 12788726 201 16179000469770167790 13134695 92 18123197796602116723 13590594 115 17764030168752386729 13726171 33 15215288595723492487 13965767 371 18113610222737729000 14415360 78 18338225072894846108 15297060 5 18044687353636351356 15324884 4 17822018575616478579 15439362 3 18411979135575028297 15444296 8 16906661719024538246 15629462 23 16754916985271768039 15775530 1 17825085040183670766 15840311 113 18264488374784584869 16114785 44 16086102053703424797 161222 619 17605807357292335093 17980427 23 16986863537512760347 17980427 26 18343010108190055220 19319366 153 18201428224912084440 21033648 29 18187366566788992881 21860390 5 17986959556945167895 23559900 14 18340201891068667211 24941158 1 18121470532475021725 3552219 110 17395615734267087502 469060 322 16303138021338536600 5171179 24 18046609141121409389 550186 7 17264432301676692140 57527358 35 18341886382333164671 581034 39 17972894827878853068 5951187 136 17843422704092758017 6823239 73 16516836674787874215 9981440 41 18268140053650244675 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 723.91 8.97 7.2 3.11 11.22 0.52 -4.07 -7.23 3.31 -13.54 2.42 1.56 -2.21 1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1598.202 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 31 5 27 39 21 33 6 22 35 50 26 19 44 10 28 51 43 24 13 41 40 23 32 17 16 20 12 30 7 48 38 42 52 45 46 37 8 25 2 47 14 29 18 34 36 9 49 11 3 4 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.57 10 0.3 11 0.57 12 0.12 13 0.18 17 0.54 18 0.09 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.31 33 -0.15 34 -0.15 35 -0.15 36 0.16 37 0.28 39 0.37 4 -0.48 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.63 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.42 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 9 14 15 16 hydrophobe 6 12 13 19 21 24 25 rings 6 18 22 23 29 30 31 rings 6 20 26 27 28 32 33 rings 6 4 6 8 10 12 13 rings 6 7 28 32 34 35 36 rings 37 1 0 1 0 0 0 0 1 5