54654968 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 17 16 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 7 7 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 21 22 22 23 25 25 26 26 27 28 29 29 29 30 30 31 31 32 32 33 33 34 34 34 35 35 36 36 37 8 9 12 31 14 17 18 23 20 24 30 34 13 20 21 24 29 54 27 58 14 15 38 18 39 16 40 41 17 42 43 19 44 45 46 24 47 48 22 49 50 51 23 25 26 27 52 28 53 28 55 30 56 57 59 60 32 33 35 61 36 62 63 64 65 37 66 37 67 1 2 2 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 13 10 15 14 38 2 1 14 3 18 13 39 2 1 17 3 16 19 44 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 2.7528 5.5792 -3.052 -0.8041 0.8224 -6.4167 -5.116 6.9644 5.2653 -0.6135 -6.1063 4.7782 -0.761 -1.7032 -1.1954 -2.7057 -3.5353 -1.3997 -4.9971 0.48 -1.5814 1.2376 0.5644 -5.9162 2.6332 1.2859 3.3511 2.6796 -6.9361 -6.1399 4.7827 3.6379 5.2997 -4.344 3.0102 4.672 3.5273 0.2403 -1.668 -0.9003 -0.6544 -2.9623 -2.9772 -3.4708 -0.7795 -2.3323 -5.1363 -5.3337 -1.4656 -1.4232 -2.5917 3.158 0.774 -5.628 3.22 -7.3441 -7.764 5.2063 -6.8064 -5.6879 3.2202 6.1854 -3.5794 -4.9745 -3.8463 2.119 5.0848 4.3279 -1.1542 0.396 -1.9021 -0.4465 1.775 -2.5013 -0.8548 -2.0582 0.515 -0.2083 -1.6619 1.0544 0.2521 2.5373 2.7542 1.7295 -1.2321 1.7671 -0.2664 0.875 -1.0016 -1.8248 1.1439 -0.9502 -2.6093 -1.7147 -2.5436 -1.051 -1.6788 0.3909 0.4276 1.5717 -3.1177 1.645 2.7892 2.8258 1.025 0.7073 2.9473 3.1239 3.7685 2.7152 1.955 -1.3259 -1.7644 1.2678 2.8041 1.9319 0.2945 0.6597 -0.319 -3.2772 -0.6464 -3.1784 -1.8272 -0.4587 -1.356 -2.2882 -0.9001 -0.4768 1.5655 -3.7389 -3.7566 -2.3604 1.6585 3.7012 1.8932 0.7078 -0.4176 -0.8133 -3.8496 1.3246 1.5686 0.3962 1.7975 -2.2663 0.1538 -0.7303 -0.8775 0.0443 -0.8425 -0.9874 -0.2079 0.2969 -0.634 -2.6811 -3.2965 -1.6559 -0.7505 0.3975 -1.6605 0.151 -0.7404 0.1611 0.9839 2.1132 1.0419 1.8382 0.5091 2.5902 2.1015 0.7723 1.5684 -0.4299 1.0455 0.1333 -1.594 -0.6579 -2.0467 0.8651 1.1988 0.517 -1.6008 -0.7575 -3.5478 -4.2105 -2.9447 -2.3736 0.8379 -0.6281 0.8566 0.3282 1.3869 -1.6139 2.7341 2.739 2.2704 -0.1197 2.1159 3.216 3.2036 2.7237 0.3489 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341F7F80000001D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.1493 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18260553291087097118 11479125 193 17631158882782522521 12422481 6 18271242841357017417 13583140 156 18123734371103189093 13782708 43 17968934167773092650 14705955 166 18188203183062632256 15448158 71 17698711834191448240 17852330 53 17770254766951479851 18608769 82 18407761434755967794 21458453 9 18335424607577069097 22122407 14 17917996057532064289 3882209 13 17544753891075582851 392239 28 18339921524335475353 397830 11 18412548734284970483 4058900 60 14764350375874917415 4173938 306 17967799532814782541 4173938 77 15913320346896437891 42626532 9 16981842016289913471 4756261 7 17689716784939504153 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 711.13 15.98 4.03 2.84 12.17 1.98 1.64 -1.14 -11.28 -1.54 -2.16 0.87 -0.35 4.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1483.877 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 402.8 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 29 84 174 123 118 153 132 11 169 70 152 133 106 58 160 74 150 158 146 88 48 3 176 138 37 157 50 167 85 117 90 128 144 55 72 43 119 168 148 116 166 100 95 149 103 79 33 143 141 96 6 173 64 165 26 49 175 120 36 10 24 170 76 137 41 172 86 53 177 124 22 121 108 45 154 9 107 115 13 145 54 136 82 97 83 155 151 125 62 122 78 80 5 57 91 68 126 73 94 66 156 42 113 16 135 81 59 87 129 161 104 75 147 40 134 67 51 30 159 71 65 131 12 111 142 27 105 69 21 164 14 61 60 114 162 109 18 112 101 20 99 130 7 110 31 93 56 89 171 44 23 52 1 139 140 47 8 92 98 25 28 39 63 4 77 19 102 38 2 17 35 127 46 32 15 163 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.18 10 -0.66 11 -0.73 12 -0.76 13 0.3 14 0.28 17 0.28 18 0.28 19 0.06 2 1.45 20 0.54 21 0.3 22 0.09 23 0.08 24 0.57 25 -0.15 26 -0.15 27 0.2 28 -0.15 29 0.3 3 -0.56 30 0.28 31 -0.01 32 -0.15 33 -0.15 34 0.28 35 -0.15 36 -0.15 37 0.18 4 -0.36 5 -0.57 52 0.15 53 0.15 54 0.37 55 0.15 58 0.42 6 -0.57 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.56 8 -0.65 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 22 23 25 26 27 28 rings 6 3 13 14 15 16 17 rings 6 31 32 33 35 36 37 rings 37 3 3 0 0 0 0 0 1 2