69993342 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 68 69 9 9 9 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 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 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 30 30 31 31 32 32 33 33 34 34 35 36 36 36 16 19 29 11 13 39 12 19 47 16 22 48 23 29 62 12 14 37 16 38 15 40 41 42 43 44 17 45 46 18 20 21 26 23 25 49 24 50 27 53 54 51 52 25 28 55 56 57 58 59 60 61 63 64 65 30 31 32 33 66 34 67 35 36 35 68 69 1 1 1 2 2 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 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 7 12 14 37 1 1 12 8 16 11 38 2 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 68 69 6.678 4.7302 5.2607 -4.8616 -0.9126 0.9603 -3.6682 -2.6733 -5.1488 0.9257 -4.5506 -3.743 -3.3206 -5.2738 -2.4018 -4.6258 -1.1074 0.0687 -1.3369 -1.0971 1.255 -6.0433 -0.4365 1.2654 0.0892 0.0814 -5.2867 2.5335 1.5251 2.9529 3.4657 3.7806 4.8062 5.121 5.6339 5.3546 -5.3392 -3.2965 -4.1397 -4.2259 -2.8073 -5.9864 -5.8469 -4.5746 -2.9022 -2.2423 -2.9193 -4.9124 -1.9909 2.173 -0.7315 -0.5214 -6.7626 -6.5917 0.0878 -0.6639 -0.1058 1.0522 -4.5573 -4.7413 -5.9781 1.4629 2.6869 3.4039 2.5035 2.8403 3.4011 5.7656 6.6807 -0.2179 -0.7274 -1.368 2.39 0.6077 3.3983 -2.0078 0.7093 1.8595 1.1128 -0.8373 0.427 -2.3994 -0.7528 -3.6216 1.6701 -3.3404 -3.0923 0.7768 -3.3306 -2.8345 2.9481 1.0333 -2.8247 -3.0725 -3.097 4.2419 -2.5488 2.3077 2.2264 1.036 3.3408 0.96 3.2649 2.0744 -0.3121 -0.9759 0.3137 -2.7886 -2.6529 -1.5997 0.0777 -1.6674 -0.619 -4.4662 -3.9603 0.9035 1.2097 -3.5529 -2.6384 1.9665 0.2034 3.0653 2.6701 -3.072 -2.4021 -4.1049 -2.7762 4.1366 4.5425 5.048 0.2541 -3.2921 -2.598 -1.5535 0.1607 4.2758 4.1323 2.0363 1.268 2.0892 0.0862 -0.8746 0.6021 -0.8914 -0.355 -0.9125 1.3651 -1.2905 -0.344 0.012 1.0007 -1.6899 0.9994 0.0938 0.2788 0.9866 -0.5383 -1.1162 0.2998 1.6819 -1.7279 -1.0952 -1.8031 2.4803 1.9004 -1.8297 -0.9009 -0.4987 0.017 -0.636 0.3952 -0.2576 0.2578 0.9475 0.4087 1.0055 -0.8118 1.566 1.5428 -1.7076 -1.8825 -2.5223 0.5053 2.0277 -1.879 2.109 -1.6919 0.8491 -2.218 -2.4359 0.8645 2.5873 -2.8898 2.8809 2.8644 2.8748 2.7105 0.9999 2.1645 -1.3204 -2.6194 -1.168 -2.2828 0.1673 -1.0397 -0.3654 0.5463 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C037E00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.1644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18412544289062430125 10864689 126 18048317739172826110 11513181 2 18199472245883154998 12107183 9 18408039594081463536 12422481 6 18409168839783712170 12788726 201 17761232294006978269 13111901 51 18341904003977643633 13726171 33 18046093655279175740 14251764 38 18410857702217576726 15664445 248 17694230971756588119 15968369 153 17913195752858211543 16112460 7 18335139829659964968 338550 245 17969499501854875604 3493558 16 18341899584366761554 3633792 109 18263630807090523365 3680242 22 18188204287217036354 392239 28 18190170200953889958 394071 54 18053386500899132153 4112364 45 17552940438355308185 4144715 1 18188497990224751322 6700243 42 12324515360045225896 79837 15 18336556026865267137 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.51 13.94 6.15 1.86 3.99 0.16 -0.37 -13.25 -4.75 -2.97 -1.05 -0.66 0.65 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1413.668 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 389.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 7 5 79 110 99 13 56 102 4 76 70 37 96 118 61 74 16 80 34 84 91 57 2 116 38 111 46 19 53 109 119 100 35 30 36 41 58 42 49 72 45 108 40 107 62 8 68 12 71 88 17 93 77 26 67 94 83 28 85 59 97 52 39 14 25 48 113 60 15 22 104 54 112 23 105 103 29 86 75 47 43 69 78 32 81 82 21 73 50 101 11 114 1 3 27 20 92 115 63 10 6 18 9 24 44 87 51 98 31 65 95 66 64 89 55 33 117 90 106 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.34 10 -0.73 11 0.27 12 0.36 13 0.27 15 0.14 16 0.57 17 -0.14 18 -0.14 19 0.57 2 -0.34 20 -0.15 21 -0.15 22 0.3 23 0.36 24 -0.14 25 -0.15 26 0.14 28 0.14 29 0.54 3 -0.34 30 0.09 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 1.16 39 0.36 4 -0.57 47 0.37 48 0.37 49 0.15 5 -0.57 50 0.15 55 0.15 6 -0.57 62 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.9 8 -0.73 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 donor 6 17 18 20 21 24 25 rings 6 30 31 32 33 34 35 rings 36 2 2 0 0 0 0 0 1 8