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-1.3844 0.4369 -0.2296 -1.3297 0.4147 1.2767 -0.0649 -0.8402 1.1193 1.9059 0.6777 3.0837 -0.8339 -0.8654 3.9705 -0.5538 -0.5915 0.0223 -0.218 -0.309 -1.1747 0.0678 0.3275 -1.2183 1.8104 -0.7192 -2.4093 1.1585 0.737 -2.0243 -1.6064 1.4189 -0.2529 -1.8862 1.5913 2.9531 3.0598 3.4905 -1.1629 -1.5248 4.0272 4.9857 3.5918 -0.1586 -0.3474 -1.41 0.3288 0.012 -0.2616 2.4244 1.9939 2.1471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049C83700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.7783 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.981 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14201409265944475151 10554248 39 17346046571546532414 11007060 377 18113621171215839489 11135609 201 18187645791771955083 11393246 34 10087643693577760089 11456790 92 17604427367758005634 11476731 99 18339350869164531984 12082328 90 18343301462319949663 13383665 225 17968959547626493028 13673619 4 10375610212982766730 13782708 43 10591774155779412436 14556957 393 16845301488097649080 14664723 55 18057890130987419545 15082195 135 18059858312297206800 15289351 153 18260536845509354984 15320294 125 14635409655359228658 15357212 105 15866077644203671950 16989378 47 15051728733008677056 16992727 255 16772116813733256561 16994733 274 18411414029436871073 19246450 95 14852698406861422542 19438510 23 18113900442520789377 20511986 3 17703787072437636518 20554085 129 17022891385011824067 21033648 29 18041282162188486926 21223535 225 18261110712583937925 21424621 283 18040999522874465891 21756936 100 18114469955796388895 21774942 28 18409444757246665832 21814621 53 18261967292419652450 21859007 373 18113615677689021462 23191077 185 18337094723054277087 23516275 100 18188764088812789732 249057 25 17131568167422863714 2838139 119 18335983086659465031 3918712 181 18114165425082442437 4098825 35 18343584014868902871 4394409 98 16056873594716059573 4616759 239 17168151191453431961 504579 68 17203336628308985222 50677037 204 18335422339993553581 5104073 3 17095521781916529315 5265222 85 18201998880654123927 6376802 90 18263085568828369586 6691757 9 16371003070001678762 999808 66 8285937765057827568 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 683.69 24.19 4.19 2.35 5.44 4.1 2.24 17.76 -7.16 3.01 0.29 -0.94 -1.31 4.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1457.554 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 383.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 86 89 104 82 85 22 116 15 73 5 27 64 112 59 47 77 23 26 107 93 90 111 91 66 97 48 68 103 17 36 108 33 61 74 4 57 71 24 76 49 100 12 51 65 92 29 21 37 101 70 88 80 35 16 115 43 106 84 69 105 67 45 94 34 32 42 87 30 19 20 56 28 40 54 38 46 99 62 7 75 53 8 63 2 81 102 39 113 79 14 96 98 83 78 109 3 110 9 44 25 58 52 18 55 10 72 95 6 13 41 11 114 31 50 60 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 1.45 10 -0.57 11 0.36 12 0.36 13 -0.01 14 0.28 15 0.28 16 -0.15 17 0.23 18 -0.15 19 -0.15 2 -0.29 20 -0.15 21 0.24 22 0.26 23 0.37 24 -0.17 26 0.03 27 0.08 28 -0.14 29 -0.15 3 -0.56 30 -0.15 31 -0.14 32 -0.15 33 0.14 34 0.71 4 -0.65 44 0.15 45 0.15 46 0.15 5 -0.65 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.23 7 -0.57 8 -0.85 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 9 10 21 cation 5 9 10 16 17 21 rings 6 13 16 17 18 19 20 rings 6 26 27 28 29 30 32 rings 6 3 8 11 12 14 15 rings 6 6 24 26 27 31 34 rings 35 0 0 0 0 0 0 0 1 1