49789556 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 9 8 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 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 7 8 9 9 10 10 11 11 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 24 25 25 25 26 26 26 27 27 27 22 14 25 16 26 21 27 15 8 11 30 13 15 29 9 10 12 14 17 12 15 28 16 18 19 20 22 31 23 32 24 33 21 34 23 24 35 36 37 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 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 -4.6531 -4.9689 3.0201 7.3233 1.4841 -1.331 1.7823 -2.6094 -2.4975 -3.6694 -0.4229 -1.1583 3.1911 -4.8681 0.9922 3.7818 -3.5968 3.9891 -5.9942 5.1704 5.9684 -4.7228 5.3777 -5.9215 -6.2375 2.7103 7.8606 -0.7869 1.2922 -1.1506 -2.6825 3.6114 -6.9594 5.571 5.9955 -6.7974 -6.5227 -6.1355 -7.0092 3.6242 2.179 2.0634 7.6241 7.5518 8.9506 3.6532 -1.6803 2.0579 0.0356 -2.6699 -2.3443 -0.3939 -1.9334 -0.6344 0.1853 -1.3557 -0.2191 -0.2728 -0.3589 -1.5351 0.9512 1.5407 -1.3931 0.4524 1.0549 -0.0653 2.3519 -1.2893 1.8079 -2.1382 2.8757 1.3169 0.7684 0.4783 -3.3181 1.9948 -2.3727 0.1048 2.0321 -2.1644 2.441 -1.6592 -3.2084 -2.0398 3.3061 2.3013 3.6905 2.06 1.6406 1.2143 -0.5848 0.6908 0.5482 0.2474 -0.5694 -0.5927 -0.082 -0.5348 -0.2449 -0.0925 -0.3507 -0.1188 0.004 0.3686 -0.3539 0.3182 -0.4138 -0.2283 0.5082 0.4 0.1675 -0.2741 -0.1468 0.1872 1.1525 -0.5782 0.573 0.1161 0.0976 -0.8032 -0.7872 -0.4818 0.8594 0.6492 -0.33 0.2951 2.0955 1.3612 0.3813 -0.9998 -1.3437 -0.2419 -0.1962 1.5728 0.5932 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BA7400000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.6221 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18409167722722800898 100830 39 18410855438711834896 10100884 174 17606966371460970315 10319926 262 18336818753824317731 10411042 1 17907294704893051903 10939801 23 18409164450944554464 11646440 116 17846503659900069792 12925494 130 18339358540603435017 13073987 5 18333730195834838026 13402501 40 18411135801344854388 13785724 45 17763461712968669234 13911987 19 17346312658093335911 14251764 18 18261391187365985582 14341114 176 18413111666984676038 14849402 71 18042974349244102300 14933364 13 18411421708927839290 15183329 4 18343576348320416300 15238133 3 18334581270106969852 15419008 145 18188759571054929888 17844677 252 18409175423883732683 18608769 82 18340207496132681491 19611394 137 18043261339053279723 20281389 69 18410572873266579026 21033648 29 18272357685622551152 21279426 13 18270402668449867998 21298829 104 18201441333352524000 21315763 129 18408605881123778955 21756936 100 18412256255423089311 24771293 8 18127114494361917880 2838139 119 18272643567452024004 335352 9 18413669115570086902 350125 39 18411982477196350596 3545911 37 18273216417584689170 3663271 9 18040149600465628482 4073 2 18186809070985270403 4144715 1 18263937557090076803 4325135 7 18059852892243950567 5104073 3 18262807250931806843 5969126 39 18341043121624513359 6328613 192 18336829784181593804 9995097 60 18342176648142715350 9996256 80 18342457084070104447 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.95 19.91 3.1 0.79 11.73 1.33 0.06 5.79 4.75 -2.81 -0.46 -0.32 -0.08 1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1109.261 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.4 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 6 44 68 63 4 40 53 89 65 85 29 37 86 46 25 102 73 84 18 27 67 3 62 98 47 38 8 35 71 42 69 28 79 101 52 15 104 97 56 13 50 36 43 17 59 11 87 78 10 34 24 64 49 93 58 72 31 70 2 9 33 96 60 5 61 95 100 75 76 1 57 41 83 99 66 91 39 26 92 48 22 32 74 20 77 88 45 82 103 80 54 14 12 21 90 94 7 19 51 30 23 81 55 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.19 10 0.05 11 -0.24 12 -0.15 13 0.12 14 0.08 15 0.71 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.19 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.15 29 0.37 3 -0.36 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.57 6 0.3 7 -0.55 8 -0.71 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 6 8 9 11 12 rings 6 10 14 17 19 22 24 rings 6 13 16 18 20 21 23 rings 27 0 0 0 0 0 0 0 1 7