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-3.8471 4.6493 5.1266 4.4879 4.2498 6.5471 -3.2678 2.0379 -2.8728 5.4118 5.6251 4.2599 5.7969 4.4468 5.9568 3.2313 1.1292 1.6661 -0.2507 0.8727 -1.0465 -0.4899 -2.4681 -4.2444 -4.9729 -4.73 -5.8926 -5.4069 -6.5694 -6.3267 -5.147 6.3315 6.4926 3.303 6.6756 5.3207 6.6232 4.9922 5.8667 3.7448 5.0961 6.6431 -0.6569 1.3008 -1.103 -2.1845 -4.2323 -4.7505 -4.0131 -6.0905 -6.8643 -7.2852 -2.7448 3.9048 3.7202 3.5268 0.2123 3.102 3.0615 0.4426 0.2281 -3.4809 -0.6483 -1.6754 1.9403 2.3213 0.9416 1.0566 -0.2395 1.3536 -1.0845 -1.6951 -2.9296 -1.6159 -4.0838 -2.7609 -3.9779 -2.6765 -1.4788 -0.531 0.8401 -1.0221 1.7201 -0.142 1.2291 3.186 1.5038 2.983 1.4531 0.4963 -0.8338 2.2072 1.5481 3.7215 2.4439 -0.0087 0.4415 -0.6437 -5.0374 -4.8734 -1.0726 -1.0828 -2.4502 1.2249 -2.0879 1.8975 -0.5244 -0.8193 -0.8404 1.2772 -0.1923 0.8665 -2.0724 0.6158 -2.7838 3.1254 -0.176 -0.0978 1.2244 -1.2974 0.1675 -1.4465 1.0139 -0.4774 2.5 -0.4274 -0.1517 -0.5298 0.1357 -0.63 0.0379 -0.3401 0.3339 1.6354 0.727 0.8094 -0.1997 -0.0349 -1.0439 -0.9615 0.0525 -1.7067 0.2628 -1.2886 0.6668 -0.7767 2.659 2.9799 -1.9535 0.7215 -2.9441 4.0692 0.3958 -0.9235 -0.4134 1.662 2.6574 1.6755 1.531 -0.2759 -1.6283 -1.7658 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D2FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.6196 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.294 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18335985349717268717 10883706 89 17677032561367706562 12107183 9 18261380123594197786 12120059 20 10159687041356899878 12422481 6 17458062668315919495 14429114 114 18339642235892815741 14739800 52 18114738244648852467 14790565 3 18337680813979811494 14904385 31 18408318904041131644 15320291 9 17904201434300497389 15728490 83 9978707929476934762 16708801 149 18335701615751290353 16728433 281 18266484107972856564 18393751 57 18260277335212277947 19053607 189 18337107865279650129 20058555 10 18408889546655376989 20691028 202 18269847415442266969 21033648 144 18273220811505622731 21196832 93 9295283976326236498 21302155 148 18334863843582562069 21599406 157 15195567888085061157 21859007 373 18338515240722099750 22033318 11 17748824099366797064 22122407 14 17532665730740953692 2748736 6 18409163329113350413 2838139 119 18410857620987978295 3459 39 18271803579408004682 376196 1 18337682901630180339 3862424 121 13398047882532328773 3918712 181 18410007775703773189 393628 179 18270664472176156849 44249763 50 17702655700025423862 4487111 67 18340205194331163769 50677037 204 18408605834349287229 5219985 13 18413393154625398903 550186 72 18194128632372849207 6371009 1 18336542824151539373 6609424 69 13229521938396489259 6677587 24 16630233758815798020 7918774 8 8214150646189680594 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 636.55 20.09 5.58 1.82 5.32 0.23 -0.54 20.43 -2.1 3.54 0.88 -3.63 0.94 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1370.154 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 158 31 87 77 12 74 107 129 11 28 155 17 130 78 149 119 131 82 63 37 72 35 135 26 138 7 39 42 85 128 159 154 5 151 61 70 8 60 40 32 139 115 141 153 62 120 48 71 123 73 147 6 144 126 152 106 102 53 69 156 97 19 16 161 65 137 136 54 122 64 142 124 36 66 57 80 113 34 18 133 55 160 145 116 117 49 23 44 27 111 125 47 96 150 101 56 10 93 33 84 104 41 143 103 68 157 134 30 92 76 45 118 110 59 89 132 94 58 148 88 79 121 9 2 127 20 52 95 105 91 67 112 50 4 108 29 86 46 81 140 22 114 98 75 109 99 25 43 15 90 83 146 51 38 13 14 21 100 3 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.08 10 -0.57 11 -0.57 12 -0.73 13 0.28 14 0.28 15 0.28 16 0.28 17 0.46 18 0.28 19 0.2 2 -0.34 20 0.23 21 0.04 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 0.54 27 0.44 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 1.16 4 -0.34 42 0.4 43 0.4 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.56 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.68 7 -0.68 8 -0.68 9 -0.68 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 16 1 10 acceptor 1 11 acceptor 1 12 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 1 11 19 20 21 rings 6 20 21 22 23 24 25 rings 6 28 29 30 31 32 33 rings 6 5 13 14 15 16 17 rings 34 5 5 0 0 0 0 0 1 2