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1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 11 8 12 17 44 3 1 35 36 38 39 70 3 1 19 9 22 20 51 16 2 1 26 9 25 30 63 34 2 1 36 34 35 42 43 76 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 68 69 70 71 72 73 74 75 76 77 78 79 80 81 6.8128 3.0992 1.5599 -8.2348 0.6989 0.6466 1.9124 5.7909 -1.9605 -6.2738 4.8763 3.6012 2.8759 2.9751 2.038 1.415 4.6547 1.7961 -0.9251 0.3858 5.3291 -1.5529 6.0799 3.8902 -2.8968 -3.1834 3.781 -0.7647 2.6666 -4.391 5.3883 -3.9685 -0.4168 -5.6202 -7.5054 -6.2618 2.3692 -7.4017 -7.5417 4.3299 0.3488 -5.8354 -4.587 5.3894 3.8585 2.943 1.6113 6.2048 0.7391 1.9516 0.7157 3.3394 4.6511 4.4063 2.7208 3.9952 3.9645 -1.8372 -1.4224 0.0396 3.7257 2.4986 -4.477 6.3497 -4.6241 -4.5209 -3.5356 -1.3547 0.1061 -8.3974 -8.4633 -7.5124 -6.7079 3.3343 4.4468 -6.4193 -3.6901 -4.5469 -4.5797 2.9005 1.2095 0.3704 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-1.5815 -2.7578 -1.2362 -2.7919 2.4439 1.7902 0.1945 -1.0899 -2.8389 -3.4002 1.3281 0.9669 2.183 1.8798 0.9373 -0.7546 1.7123 0.9985 1.8221 -3.5167 -4.8741 -1.293 -1.6505 -3.132 -2.6962 -0.6115 4.0491 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006252F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.74 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 18342181124010847588 11007060 377 13406802099739568317 11115154 58 18340780242801431872 117089 54 15265397777608572838 12107698 1 18342739594075904649 12166972 35 18060134340828625145 12522641 24 18334574659962832361 13782708 43 18113890564312474299 15001296 14 18264753532642461447 15439362 3 18053095409966113824 15721738 202 16989125340548214634 15775530 1 17681285669495324640 1813 80 18059298661005574804 18608769 82 17313109653102488539 21049683 118 12252479915945226236 23516275 137 18195264234400428203 23522609 53 17679042416867532381 23559900 14 17917701410275778063 24771750 20 18191593162754030028 3680242 22 14476954610331565219 4093350 32 17846212289566693360 9831232 110 18413669098105907647 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.78 19.04 4.48 3.06 30.24 8.44 -0.77 -6.6 6.5 -6.62 0.4 -2.71 -2.25 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1791.512 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 459.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 83 95 23 108 99 37 40 94 116 88 34 43 70 90 44 86 8 82 92 101 28 19 53 62 47 79 26 7 105 98 114 57 109 121 21 60 52 55 93 42 72 89 9 112 120 31 100 39 13 77 38 58 15 106 111 59 51 107 85 75 110 68 119 10 69 80 27 113 65 24 5 78 18 74 33 30 29 66 56 22 41 84 6 16 102 11 35 117 63 48 50 4 17 12 67 118 3 54 87 115 36 25 73 45 71 91 46 2 64 32 76 14 103 81 104 61 96 20 97 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.57 10 -0.66 11 0.44 12 0.18 13 -0.33 14 -0.18 15 -0.18 16 -0.2 17 -0.28 18 0.18 19 0.1 2 -0.65 20 -0.11 21 0.01 22 -0.14 23 0.62 24 0.18 25 -0.14 26 0.1 27 0.14 28 0.14 29 0.06 3 -0.57 30 -0.14 31 -0.15 32 0.14 33 0.06 34 0.42 35 0.2 36 -0.12 37 0.66 38 0.72 4 -0.57 40 -0.3 41 0.66 42 -0.29 43 0.14 47 0.27 48 0.37 5 -0.65 51 0.15 58 0.4 6 -0.57 63 0.15 64 0.15 7 0.03 74 0.15 75 0.15 76 0.15 8 -0.73 80 0.5 81 0.5 9 -0.6 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 40 hydrophobe 1 43 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 cation 1 9 donor 3 2 3 37 anion 3 5 6 41 anion 5 10 34 35 36 38 rings 5 7 13 14 15 16 rings 5 8 11 17 21 23 rings 5 9 19 22 25 26 rings 43 2 0 2 3 3 0 0 1 24