70569011 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 9 9 9 8 8 8 8 8 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 2 3 4 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 23 24 24 24 25 25 25 26 26 27 28 28 29 29 12 21 27 13 51 17 53 23 28 57 30 10 13 15 20 11 14 31 12 19 32 17 18 16 23 16 33 34 17 35 36 24 37 38 22 25 26 21 39 40 41 42 43 22 44 27 28 45 46 47 48 49 50 29 52 30 54 55 30 56 1 1 1 1 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 9 10 13 15 20 1 1 10 9 14 11 31 2 1 11 10 12 19 32 1 1 12 1 11 17 18 1 1 13 4 9 16 23 1 1 16 13 14 24 37 1 1 17 5 12 15 38 1 1 18 12 22 25 26 1 1 21 2 19 22 44 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1.0326 3.281 4.9782 -3.3757 0.3495 -5.576 -6.1103 5.9141 -2.127 -1.1409 0.241 0.8796 -3.399 -1.9276 -1.5307 -3.4031 -0.1177 2.3365 1.1494 -2.3792 2.544 3.1467 -4.6701 -3.9951 2.309 3.029 4.2875 -4.7691 4.1664 4.8769 -0.9701 0.1216 -1.828 -1.565 -1.475 -2.1652 -3.9696 -0.1838 0.7221 1.22 -2.835 -1.4633 -3.0492 2.5088 -5.0191 -4.0249 -3.4033 1.7822 3.3258 1.819 -2.7079 2.5955 -0.2612 -4.3996 -4.1984 4.6039 -6.1267 0.4884 -2.9261 -1.586 -0.0515 2.9189 -0.357 2.1713 0.8005 0.1372 -0.9784 -0.8283 0.5452 -0.3614 -2.2673 1.4645 -1.8934 1.7177 0.7152 -2.0064 0.2104 -1.8604 -0.5403 0.2936 -2.7473 0.8568 1.9768 -0.4817 1.7876 2.0214 0.7799 -0.9261 -0.8525 -2.5986 -3.0809 1.4944 2.312 -2.122 1.9107 -2.9521 -2.1022 -0.7017 0.3747 1.0393 -1.9344 -2.4357 -3.7999 -2.6878 0.0363 0.8771 1.7861 -0.6024 2.9351 3.6339 2.3055 2.0996 2.9645 3.1417 1.2057 -0.3711 0.6592 1.7836 0.1835 -0.5706 0.3897 1.4394 -0.3463 0.0621 -0.5895 -0.166 0.3953 -0.1802 0.139 0.1193 -0.4282 -0.7678 -0.2111 -1.8778 -0.8005 -0.3909 -0.0517 1.2368 -2.3083 -0.2625 0.3114 0.1717 0.4386 0.787 1.1484 -1.6776 -1.2206 0.4573 1.2351 -0.1402 -0.793 -1.5032 -0.5654 0.8806 -2.2747 -2.4511 -2.1279 -1.892 1.4654 0.9348 2.1557 -2.8036 -2.7218 -2.6216 2.2223 -0.5362 -0.0641 -0.7165 1.0485 0.7451 0.4504 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434CC3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.8722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.001 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 12247676084506124623 10863032 1 18410022052269328567 10906281 52 18260843626201381476 11405975 8 18114186345376634139 11578080 2 17274239765054865593 12236239 1 17632854218216949559 12403814 3 17748824146489559909 12422481 6 18335416855261189672 12553582 1 18267606717406527621 12633257 1 17240762921127344774 12788726 201 17274831211631376112 13140716 1 18408887317240555834 13224815 77 18339931501307283054 13583140 156 17988641956044063323 13782708 43 16443360801218755601 14223421 5 18341612560698102950 14790565 3 17905334275254318108 15142383 8 16733256859507346517 15196674 1 18410294743579015367 15238133 3 18336274457230620613 15788980 27 16877938373465138669 17349148 13 18410567396740197556 17980427 23 18041276694616044044 1813 80 17168143434214805068 20511986 3 18059841853555273307 20715895 44 18265895766040489525 21279426 13 18266740178233263685 21421861 104 18114734924670488762 21452121 103 18341328920735985146 21859007 373 17533484648135050957 22182313 1 18115298956528205916 23559900 14 18339928112942343302 3004659 81 18186525401622448084 335352 9 18410576141272552503 34797466 226 15625944308332989752 34934 24 18342453738089666127 350125 39 18410294684209135140 3633792 109 18338506436397813309 3680242 22 18261954042228779154 392239 28 18341612654976244346 4073 2 18260833730048274634 4340502 62 18343584048859193989 460360 51 18338255807227090113 5104073 3 18408606971845337643 59755656 215 18411422778754582422 6004065 56 18129083671819787917 633830 44 16732990863698031381 9709674 26 18340492170575197543 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 566.22 11.68 2.83 1.28 1.95 0.57 -0.31 -1.79 3.41 0.56 0.25 -0.32 -0.09 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1237.436 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.34 12 0.34 13 0.34 17 0.28 18 0.28 2 -0.34 21 0.48 22 -0.28 23 0.45 26 -0.29 27 0.16 28 0.34 29 -0.14 3 -0.15 30 0.54 4 -0.68 5 -0.68 51 0.4 52 0.15 53 0.4 56 0.15 57 0.4 6 -0.57 7 -0.68 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 5 9 10 13 14 16 rings 6 11 12 18 19 21 22 rings 6 18 22 26 27 29 30 rings 6 9 10 11 12 15 17 rings 30 9 9 0 0 0 0 0 1 3