68794 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 17 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 19 19 20 18 6 12 7 15 13 6 13 30 7 8 9 21 10 22 23 11 24 25 11 26 27 28 29 13 14 31 32 33 34 16 17 18 35 19 36 20 20 37 38 1 1 1 1 1 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 2 1 1 1 2 1 2 1 1 1 6 2 5 7 8 3 1 7 3 6 9 21 3 1 12 2 13 14 31 3 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 -4.4423 1.0105 -0.3274 2.6116 2.2259 1.6732 0.6352 2.7767 1.2781 3.4174 2.3737 1.6239 2.2102 0.5822 -1.6245 -2.2897 -2.2684 -3.6124 -3.5909 -4.2629 0.1464 2.3513 3.5532 1.6905 0.5168 4.1389 3.9812 2.8603 1.923 2.6091 2.4284 -0.178 0.0643 1.0383 -1.779 -1.7645 -4.0983 -5.2936 -2.1215 -0.8934 0.6259 -2.7825 -0.5532 0.1368 1.197 0.756 2.4172 1.9777 3.0176 -2.1497 -1.9214 -3.2467 0.608 -0.6062 1.8043 -0.6242 1.7862 0.572 1.5302 1.0462 0.0152 2.1385 3.1766 2.4287 1.6669 3.8423 3.4448 -0.1002 -2.3477 -3.0842 -3.2738 -4.2243 -1.5318 2.7592 2.7178 0.5734 -0.2333 -1.079 0.9552 1.3838 0.8046 -0.3258 0.0707 -1.1982 0.7315 -0.5413 -0.1429 -0.7513 0.6179 -0.769 0.5205 0.3826 0.22 -0.0604 -0.2228 -0.363 -0.8575 -2.1682 -1.4271 1.7097 0.9433 -1.232 0.3466 0.39 -1.0473 1.6283 -1.4672 0.0011 -1.7331 -0.5842 0.6303 0.3334 -0.4562 -0.7085 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010CBA00000012 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.8555 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18046904063619475101 10616163 171 18340208587333799935 10759866 29 18334857263703538991 11265709 11 17902231109657993786 11578080 2 17024294237579411364 116883 192 17763463915742709116 12553582 1 17907876006227924043 12633257 1 18267587901645212703 12730499 353 18336838579994729321 12788726 201 17202216127308409561 13004483 165 17322657583922693130 13083527 12 18188474792962869272 14178342 30 18201155425826600097 14181834 199 18188218585078320388 15163728 17 16301245615945348956 15442244 35 18193557766145718633 16945 1 18197509432299895265 17134984 74 17768504430208154375 17492 89 18409446964812987283 19591789 44 18124880315484835614 20567600 347 18116710909899689450 20600515 1 17909260291678361794 20626108 58 18265877091237778931 20645477 70 18410573972815149541 21421861 104 18268166283200059233 21501502 16 18410576158864111729 21524375 3 18267030646655123036 21618674 54 18408320008327696405 221490 88 18410866463945507743 22393880 68 18412269440682278245 2255824 54 18411423920672797676 23184049 29 18194119612170920169 23419403 2 17680398110609695596 23559900 14 18341322293469708681 238 59 18337962293151074195 257057 1 17975410209882777880 2748010 2 17691702494001134264 2871803 45 18269275845167176647 3052486 1 17547555437294724979 3060560 45 18337392763598334580 33824 294 18339924947397932499 3759504 43 17826241967309000756 4280585 95 17910126707116123022 5265222 85 15602324153138390446 53777708 50 18410578366503669297 58051976 378 18341894134042369037 6138700 20 18410020910462188188 7364860 26 18411139104311549656 74978 22 18338803286792895537 81228 2 17402902124360801536 9709674 26 18408890633329796387 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 390.87 7.23 3.7 1.02 7.31 1.48 0.04 -0.69 -0.86 -2.09 0.05 -0.59 0.31 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 824.385 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 18 145 140 76 60 58 126 153 154 111 142 3 151 41 125 134 148 110 139 115 36 77 79 164 81 97 165 89 47 103 166 123 138 62 99 101 131 61 132 21 88 54 53 49 114 45 122 91 96 112 143 72 28 50 65 57 52 93 162 152 163 70 27 75 127 51 161 117 108 7 141 109 149 129 35 136 94 121 85 157 32 107 133 11 119 113 42 48 104 14 83 33 159 116 12 55 5 80 38 56 130 86 158 92 22 137 120 100 39 90 25 29 8 17 106 43 1 156 105 128 6 31 146 71 135 95 46 144 40 2 74 30 155 20 82 19 150 73 118 16 23 69 64 67 15 24 26 87 13 59 44 10 78 98 63 102 124 34 9 160 147 84 37 66 4 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 12 0.34 13 0.57 15 0.08 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.56 20 -0.15 3 -0.36 30 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.73 6 0.58 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 2 5 6 12 13 rings 6 15 16 17 18 19 20 rings 6 6 7 8 9 10 11 rings 20 3 0 3 0 0 0 0 1 2