65326336 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 35 8 8 8 6 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 20 12 6 8 11 19 15 20 6 10 12 21 22 9 11 13 9 14 23 15 24 25 26 17 16 27 16 28 18 29 18 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 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 1.6193 -0.2443 -5.0897 4.8681 2.1162 0.7728 -3.8996 -1.5343 -2.5773 2.8736 -5.0143 2.6138 -4.1792 -1.814 4.1287 -3.1364 3.8689 4.6261 -6.1403 6.142 0.6755 0.7106 -2.3537 2.4967 -4.8384 -5.9694 -5.2044 -1.0574 -3.3552 4.2721 5.5918 -6.1498 -7.1068 -5.9752 6.8158 6.0454 6.5915 -2.2637 -0.2727 1.897 1.6622 -0.5284 -0.9318 -0.1282 -0.5035 0.1088 0.3775 0.5259 -1.0338 -0.9776 -1.3528 0.778 -1.5899 -0.6332 0.2728 2.5646 2.0287 -2.0236 -0.6317 0.7699 0.7812 0.4387 0.0324 -1.1703 -1.8642 -2.2512 -1.0163 0.5413 3.6101 2.1152 2.5319 1.1672 2.5479 2.7376 -2.1099 -0.0823 -0.4077 1.1456 0.1376 0.6708 -0.0347 0.2851 -0.4101 0.8803 -0.7786 -1.0635 1.036 1.3559 0.4217 1.7311 -1.5221 -0.7796 -1.0926 0.6172 0.6197 1.7256 -1.244 1.8169 -1.8583 -0.5599 1.3408 1.9405 2.5646 -2.4562 -1.1941 -0.7729 -0.8446 -2.1739 0.5574 -0.3424 1.3202 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E4CD0000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.8012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10763959 59 18411140277471040052 10912923 1 15864359094027207738 11069576 57 16271084778875804191 12236239 1 16008750251522466434 12390115 104 18115318765819428713 12403259 118 18042124413374362076 12403259 415 18410867563483535258 12616971 3 14923944561080674646 12633257 1 17022903466743810759 12730499 353 18202291302811063294 12916754 54 10663813105385686763 13073987 5 17967530169076472195 13760787 5 16988573389457197890 14341114 176 12757155662266346814 14341114 328 16443068317586691090 14528608 73 17418373610099369980 15238133 3 17603307055318790940 15375358 24 18410577288139869135 15475509 84 15285623384089752084 16079462 125 18412541024344063528 16752209 62 14045456705355299071 17834072 33 15051739698281774914 17980427 23 16878226475645387982 19050596 39 15864070996205599970 19377110 9 15502958409939026377 200 152 16128659626488007187 204376 136 17846224418438474582 20612939 158 17417820539145710142 20645477 70 17775012245346470646 21033648 29 18335145301421672958 22289505 5 18201717323719099456 23402655 69 16773522161291778006 23557571 272 18115608009632647255 23559900 14 18041289755364028126 2916195 48 18337106868962788472 29717793 49 15769503040720042276 3060560 45 17775570840782945262 341906 21 17967818253427316221 3472631 163 17895200999718558973 474 4 17560524027216196994 5104073 3 17458060439602114609 573450 72 16660926685348924299 59682541 52 17487323860398580133 7064713 232 17167860880647752490 960060 61 16415472723376724341 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.92 14.39 2.21 1.66 3.51 0.61 0.13 11.43 1.96 0.12 0.67 0.46 -0.68 3.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 827.023 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 101 91 136 21 100 49 10 70 122 42 94 161 142 114 128 93 66 105 46 32 141 123 150 61 170 103 138 53 156 56 71 67 113 158 82 3 52 50 126 85 143 118 111 69 146 37 30 80 27 163 65 23 36 131 144 14 160 132 117 96 60 12 7 41 119 124 135 22 155 84 130 108 134 125 102 137 26 109 112 8 151 129 75 33 64 2 43 31 5 159 19 95 104 6 152 166 147 133 77 106 149 68 25 83 86 51 40 74 58 88 4 9 148 153 127 90 62 17 115 157 29 168 59 18 167 28 87 81 16 63 79 162 110 121 11 38 78 97 120 89 169 140 139 99 34 39 73 107 54 154 47 45 15 72 116 92 48 165 98 35 13 76 20 171 24 57 55 145 44 164 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.11 10 -0.15 11 0.42 12 0.11 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.28 23 0.15 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 4 -0.36 5 -0.14 6 0.42 7 -0.14 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 5 10 12 15 17 18 rings 6 7 8 9 13 14 16 rings 20 0 0 0 0 0 0 0 1 1