66542192 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 66 67 17 16 8 8 8 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 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 16 16 17 17 18 18 19 20 21 22 23 24 25 25 26 26 27 27 28 29 29 29 30 30 30 31 31 33 33 33 34 34 35 35 36 37 38 38 38 39 39 39 19 13 14 23 30 22 38 32 9 11 42 13 15 31 32 57 10 40 41 16 19 17 18 13 20 21 15 25 27 22 43 20 44 21 45 24 46 47 23 24 48 26 49 28 29 28 50 51 54 55 56 32 52 53 34 35 36 37 39 36 58 37 59 60 61 62 63 64 65 66 67 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 0.4505 -7.4374 4.8219 3.5146 7.1837 -1.3791 -7.8604 7.3955 -0.8259 0.6743 -2.7633 -5.5016 -6.9188 -9.0772 -9.1042 1.4118 -3.6587 -3.2371 1.3305 -5.0279 -4.6062 2.8055 3.4615 2.724 -10.255 -11.4801 -10.3556 -11.532 -12.7485 5.4118 8.6648 6.7657 11.1672 9.1498 9.431 10.401 10.6823 3.817 12.5048 -1.2132 -1.1118 -0.7685 0.9108 -3.3339 -2.5493 -5.7062 -4.9101 3.2369 -10.2102 -10.4076 -12.4882 4.7919 5.5442 -13.553 -12.6253 -13.0584 6.8998 8.5626 9.123 10.7672 11.2701 4.4016 2.8961 4.4103 12.4025 13.1821 12.979 1.7848 -2.0044 1.8003 1.9616 1.1519 0.6612 0.5141 -0.6998 1.9618 1.9189 0.3979 -0.123 -0.3926 -1.4744 -0.0911 1.9607 1.4301 -0.8948 1.8377 1.1697 -1.1553 1.9212 1.8398 1.7981 -2.2285 -1.5615 0.5582 -0.1864 -2.3375 0.6507 -1.2263 0.4081 -2.2638 -2.3556 -0.6158 -2.8743 -1.1345 0.7122 -2.8193 2.6942 2.332 -0.1226 2.0215 2.4504 -1.706 1.9897 -2.1761 1.7432 -3.3024 1.6321 0.3279 -0.2416 0.8335 -1.8829 -3.3626 -2.3748 -1.2029 -2.8411 0.2593 -3.7557 -0.6521 0.9096 0.194 0.0818 -3.5637 -2.0297 -3.2939 2.8158 -0.24 0.2515 -2.1966 -0.6574 0.2311 0.1208 0.7769 0.0119 0.1037 0.1731 0.0607 0.0023 -0.1866 0.0144 -1.0793 -0.1072 0.3971 1.332 -0.1635 0.3408 -1.0343 0.1939 1.3772 -0.3136 -0.2346 0.0905 -0.0351 -0.3663 0.8557 0.4395 0.2247 -0.2267 1.0994 -0.5534 0.7662 -0.8864 -2.8149 -0.5831 0.7312 -0.9815 0.4361 -2.0425 -0.2872 0.6223 -0.3865 0.5511 2.3346 -0.4712 0.2457 0.0237 0.7019 1.9275 0.222 -0.0002 -1.4154 1.5098 1.8747 -1.1082 1.286 -1.6631 -3.7176 -3.1004 -2.1454 -1.3789 -0.926 0.2828 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F75A7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 136.2566 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.984 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10054150 59 17550674314736747246 10168742 298 17967820469678537551 10533779 47 14836130923632953148 11463208 3 18412545409516598863 11534866 41 17775291551944900550 11607047 74 18043254746495726076 12013929 2 18259980484389303625 12013929 94 18343021057285337224 12539745 222 18201439134044769920 12741549 16 17203608185980311857 14040221 304 15574722362260727802 14202775 3 18335986458805489107 14359421 15 18115019703158071546 15065858 18 18411973672097006713 15219723 13 18408889543437115787 15247644 1 18338797918865127307 15347590 135 15051736361619680570 155225 1 8574711304264133554 15840311 113 18114461270645179180 15890870 6 18334013878646655402 20105231 36 18410572881350130841 2026 5 18410570648616606994 21057603 199 18409165540948772859 21102433 48 18201717388623956183 21792965 96 17531245007880280525 21895431 317 18339922619890564374 232437 2 18410573980856483851 23528521 120 17458066006750590188 23569917 315 18190182481384169819 23576562 1 14997147889885999300 3092352 35 18341895217767019427 3430473 40 18130511816659230790 353859 58 17900252006658395394 44389302 135 17917712414014145991 44575985 110 18259978281255717015 5028188 123 11602827913238945697 54039377 194 18261111859487866188 57303763 176 18341897347765038401 57591035 28 13767933412786402846 57828716 42 18413388719574848074 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 775.77 55.02 3.06 1.45 10.15 0.93 -0.16 60.43 -4.35 -4.53 0.2 -2.76 -0.85 -1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1674.017 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 428.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 25 40 35 15 44 33 28 29 27 46 13 23 6 41 31 8 22 11 47 34 9 17 32 3 36 30 12 45 43 10 24 4 37 14 7 39 26 20 16 42 19 5 38 18 2 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.18 10 -0.14 11 0.1 12 0.05 13 0.33 14 0.04 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.08 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.36 30 0.34 31 0.12 32 0.57 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 0.14 4 -0.36 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 57 0.37 58 0.15 59 0.15 6 -0.87 60 0.15 61 0.15 7 -0.57 8 -0.55 9 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 donor 5 2 7 13 14 15 rings 6 10 16 19 22 23 24 rings 6 11 12 17 18 20 21 rings 6 14 15 25 26 27 28 rings 6 31 33 34 35 36 37 rings 39 0 0 0 0 0 0 0 1 9