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1 1 13 5 21 14 45 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 70 71 72 73 74 75 76 -7.6873 -0.0123 4.1999 3.5022 1.4377 -2.8349 3.5559 0.1126 0.47 1.4045 -0.8598 -0.5871 2.7744 2.5723 -1.9933 -2.2666 1.6919 1.0777 2.0939 3.0477 3.6745 1.9077 1.9092 -4.1951 1.7222 1.1345 0.9391 4.9189 3.6853 1.5626 -5.1984 2.9175 -5.9934 -5.3334 -6.9233 -6.2635 -7.0583 4.894 -0.4272 0.9325 -0.6815 -0.4552 -0.9511 0.0218 3.2252 -2.2459 -2.4287 -1.9422 -2.8878 3.1144 4.5236 3.1343 1.3854 2.7949 1.062 2.8882 -4.2578 -4.5061 1.2522 0.0659 1.0759 2.6936 -0.1236 5.5584 5.0078 5.2176 4.74 0.973 4.7658 -5.8987 -4.7251 -6.3696 -7.7826 5.1934 5.4927 5.0965 -0.8473 -3.7996 -2.9662 5.6617 -2.0036 0.434 0.9259 0.1531 -1.2556 0.8099 0.007 0.9766 -1.3803 0.0842 0.4639 -0.4444 2.15 -3.2592 -3.9633 2.1907 -1.6598 -3.6062 -5.4817 0.0146 -5.9738 -4.7794 3.3359 0.5442 3.3523 4.5047 0.4997 4.5119 -0.4167 1.8656 0.0328 2.3151 1.3987 5.6045 -1.8589 -1.1403 2.0263 -0.6948 0.97 0.9824 -1.779 -1.4883 1.1482 -0.5243 -0.4198 -3.7524 -0.9729 -1.5942 -2.6579 -5.9532 -5.798 -3.5343 -1.0726 0.4533 -4.8546 -4.6824 -6.8547 -6.2396 3.3593 0.8798 -0.5342 1.0236 3.3015 5.4117 -3.1285 -1.4836 2.592 3.3786 1.7484 6.6053 5.3687 4.9229 1.7086 -0.49 -1.6784 1.2346 -0.7843 -1.2535 0.0443 -1.0166 -1.6125 -0.5489 0.1815 -2.127 -0.6059 -0.3905 -2.4556 -0.2244 -0.1223 -0.285 0.5614 0.2221 -1.8093 2.037 0.4611 -1.5904 1.8923 2.6219 0.0275 0.3547 0.6747 0.4809 -0.578 0.795 0.1105 -0.3291 1.0481 0.6083 1.2971 1.54 -1.7739 -2.6009 -1.8315 0.9222 0.7028 -3.0404 0.3053 -0.5603 -3.1947 -2.9291 0.6791 0.2523 -1.8662 -2.7591 2.1998 0.0187 -0.1558 2.5239 -1.7328 -2.5492 3.7066 2.3971 1.9469 2.3264 -0.1929 -0.4656 0.487 1.2908 0.9123 0.5893 -2.4522 -0.0723 -0.8616 0.8012 2.0267 1.8684 0.6535 2.3732 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CD900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.2423 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 16009314172065034198 10675989 125 18271806851894015864 10985338 8 17060063610232292053 11136131 41 18411409596989047209 11399510 152 18263382351896458561 12522641 24 18338809931671409137 12788726 201 17546731448066706078 13008946 335 18267300031061811512 131258 38 18117283544967543441 13955234 65 18409445869432030083 14400156 188 18336559213509967939 14415360 78 18265913508582057288 14565420 104 18339922722863524697 14705955 166 16905206455170725464 14849402 71 18342745121588038540 15198563 99 9411111993988509203 15320294 125 14057545947736129401 15347590 135 18190457156815364002 15439362 3 18199752608473929956 15475509 84 17834393415351267101 15776043 110 18051996735761333921 18393751 57 18119808264906200961 19319366 153 18272082855514433569 20501277 246 17968680258391781691 21796203 349 18193837042247334351 23845131 108 18120646091895491655 24771293 8 17916849301928669764 24941158 1 18263380143570553331 3178227 256 18408603656536564936 376196 1 17986386904913956140 4058900 60 18338801241993336860 4408954 64 17473566659084525771 4408954 87 17907031917086872971 6086070 43 18052519008010890597 6697151 62 17977644447823149133 70251023 43 17911813375069560374 79837 15 17833543875146552005 86090 222 17895207584004170139 9896288 288 17474099282484937928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 742.2 13.52 8.79 1.99 35.2 2.23 -0.06 -8.09 5.29 -16.95 7.07 0.04 1.33 1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1618.099 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 409.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 54 61 32 45 12 53 65 26 10 9 58 52 34 35 59 49 41 20 38 57 39 47 11 40 62 31 8 7 13 19 42 43 18 28 60 44 17 36 16 23 51 46 66 14 63 37 21 30 25 24 55 22 64 4 3 27 15 29 5 48 56 50 6 1 33 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 10 -0.18 13 0.48 14 -0.33 15 0.27 16 0.27 18 0.57 19 0.06 2 -0.57 20 -0.15 21 0.28 24 0.41 27 -0.15 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.08 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 38 0.28 4 -0.36 5 -0.66 6 -0.81 63 0.15 67 0.15 68 0.15 69 0.4 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 8 0.18 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 19 22 23 25 26 rings 5 7 10 14 17 20 rings 6 17 20 27 29 30 32 rings 6 31 33 34 35 36 37 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 38 1 1 0 0 0 0 0 1 1