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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 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 11 7 15 12 43 2 1 12 1 6 2 11 2 1 13 6 21 19 44 2 1 14 1 8 17 24 1 1 20 22 29 25 51 2 1 21 13 30 33 52 3 1 22 9 20 27 53 1 1 23 25 28 26 54 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 77 78 79 80 81 82 83 84 85 -3.0467 -3.3629 -2.0106 -6.5239 0.4255 -3.5852 -6.1059 -0.798 2.5971 8.4648 -5.3005 -3.82 -4.396 -2.0319 -5.8566 -7.324 -2.5162 -7.3407 -5.7752 3.9958 -3.6395 3.8866 1.4858 -1.8738 2.7967 1.4587 5.125 0.3298 5.3354 -2.275 6.4145 6.4014 -3.5031 -1.3498 -3.1985 2.4441 7.6973 5.6314 7.6881 -1.4746 7.9974 6.9332 -5.5557 -4.5757 -5.6845 -5.44 -8.1982 -7.2439 -7.8415 -7.8551 3.9638 -4.2246 3.902 1.4018 -1.1536 2.807 2.871 -0.7633 1.4379 0.5189 5.119 5.0804 -3.7138 -1.6166 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-2.0498 0.2085 0.7593 0.0268 0.5535 -1.1052 1.2418 -0.2036 -0.493 0.6804 -2.2343 -0.7845 -0.9158 0.2342 -2.3053 2.5899 3.0443 0.5455 1.7784 1.594 3.0501 1.6652 -1.9825 -0.4675 1.4954 -1.3883 -0.0154 -1.1872 1.4374 -0.5818 0.9169 1.0811 2.3632 2.4879 -1.4242 -3.0353 0.6591 -0.075 0.553 1.4178 0.1955 0.8966 -0.3337 -1.4754 -1.9432 1.9418 0.2569 1.6203 -0.6082 0.9813 -1.2744 -2.8127 -2.7739 -0.0892 -1.1108 -1.3532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F101900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.0192 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.97 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17986955141814110447 10299344 5 18342459253138728586 11135926 11 18335132090060416823 11524674 6 16702300169809466959 117089 54 17899699260919085971 12422481 6 18127698132913918899 13811026 1 17530961380728886068 14118638 360 17676766483853565240 14394314 77 18410296900412539233 14840074 17 18411135844573744847 14856354 85 18343299305528903526 150020 25 17168141230421892910 15064986 266 17895482435851146633 15183329 4 18335133211727376058 15276724 80 18408037403505314910 15297060 5 17632300077310868675 15361156 5 18334576884001283690 15419008 47 15357693119652143948 15444296 121 17632866338846872049 15538507 32 18339080527238184344 15685185 35 17752495528091210564 15799311 1 18202570588129679390 16110190 28 18413389830462616631 16114785 44 15793410723129443973 17899979 19 18187357745236870677 19315958 150 18200887154170044803 21772528 278 18261394489954055102 21796203 349 18194145073370028345 23516275 137 18056504810260070282 23522609 53 18198366072365593280 3044373 193 14996292469882015684 335507 130 18335139779048349866 44880568 143 15285355098583288238 4760202 70 18195805395604058868 5028188 123 17917156095437241692 5265222 85 17632013177631629310 6009941 240 13830126213630598700 6691757 9 17418100928081445659 9896288 288 17988369148433136705 999808 66 17821733836316897427 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 810.09 23.21 3.72 1.77 25.74 0.69 -0.19 -2 5.23 -1.15 -0.99 -2.69 -0.57 -3.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1780.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 17 8 12 14 9 2 21 15 16 4 7 13 19 11 20 5 18 3 10 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.56 10 0.03 11 0.3 12 0.86 13 0.36 14 0.64 16 0.3 17 0.57 19 0.57 2 -0.68 20 0.14 22 0.27 23 0.06 26 0.27 27 0.18 28 0.57 29 -0.14 3 -0.57 32 -0.18 36 0.27 37 -0.15 38 -0.15 39 -0.3 4 -0.57 41 -0.15 42 -0.15 5 -0.57 58 0.37 6 -0.66 63 0.4 7 -0.66 78 0.15 79 0.15 8 -0.73 83 0.27 84 0.15 85 0.15 9 -0.81 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 40 hydrophobe 1 5 acceptor 1 8 donor 1 9 cation 3 24 34 35 hydrophobe 5 1 6 12 14 17 rings 5 10 31 32 37 39 rings 5 7 11 15 16 18 rings 6 20 22 27 29 31 32 rings 6 29 31 37 38 41 42 rings 6 6 7 11 12 13 19 rings 6 9 20 22 23 25 26 rings 42 8 7 1 0 0 0 0 1 2