69935561 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 15 8 8 8 8 8 7 7 7 7 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 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 18 31 32 13 14 11 26 12 27 15 18 19 8 14 16 17 16 17 19 33 34 12 13 20 14 21 15 22 23 24 25 28 19 29 30 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 3 12 13 20 1 1 12 4 14 11 21 2 1 13 2 11 15 22 1 1 14 2 7 12 23 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 1.9573 1.322 3.3755 1.1326 2.3012 -3.1555 -0.8651 -1.4049 -3.1487 -4.9994 2.7146 1.2742 2.5562 0.6155 2.4561 -1.9616 -2.7623 2.1997 -3.6075 3.2926 0.8464 3.3531 0.6904 1.5873 3.3638 4.2806 1.6693 -1.9147 1.3516 3.1132 2.1966 3.2628 -5.4169 -5.6306 4.9699 -0.3022 -2.4153 -3.2491 2.2009 2.1345 -1.2112 -0.0294 -1.3208 0.8007 -1.4629 -1.8739 -0.1736 -1.4759 1.0637 -1.9582 -0.103 3.409 0.9968 -1.365 -1.2986 -0.0376 -2.2564 0.9949 1.1687 -2.0922 -3.4346 -3.0039 3.3237 3.5298 5.8795 5.0426 -0.0974 1.5596 0.4556 1.0311 0.3263 -1.0325 0.239 -0.5581 0.4417 0.1072 0.3656 -0.276 -0.5056 -0.7376 0.2901 0.5791 -0.5915 0.5874 0.0639 -0.5221 -0.2635 -1.429 -1.5679 1.0302 1.3457 -1.2564 -1.1965 0.4757 -1.8217 0.8632 -1.2109 -1.1153 -0.6017 0.9966 -0.0537 -0.5103 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042B21C900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.8024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 63.66 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408044030629504315 10871710 139 16969988653724281772 11221954 11 18189339150367074281 116883 192 17764312734825266182 12173636 292 17546165667856554244 12788726 201 17829896434769854770 13134695 92 18336820893182280358 138480 1 18410856516901710852 14026960 21 18120381118214917299 14123255 52 17979355583852311276 14250199 8 18412263904943862047 14648413 74 18409171017004869378 14866123 147 16102474417448982355 17041 50 18338805494174107054 17134986 127 18196376033759669724 17980427 23 18124279883631384360 20233049 118 17970068829418272630 20567600 299 18341888588992325972 20621476 13 18409157810223689989 21524375 3 18050574246428481112 21860390 5 18270680853160117341 23402539 116 18052244107837954878 23559900 14 18411414008062085531 238 59 18049123861521432429 3060560 45 18201723916557293878 345986 75 16955040329610239250 3524813 1 17751918025933664581 5939293 188 18409442566565255976 621550 34 17975434708213165723 7364860 26 18411139134291853292 81228 2 17764883389923448010 9709674 26 18409451397181871607 9981440 41 17903912606423549096 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 345.59 6.91 5.05 0.86 6.18 4.38 0.01 4.83 0.34 -5.36 0.26 -0.18 -0.16 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 702.443 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 33 50 7 94 43 108 106 74 97 27 36 99 45 112 18 64 115 53 119 22 96 57 60 9 75 109 58 48 73 110 26 67 34 85 105 117 39 62 11 103 20 84 13 81 80 51 17 91 118 42 95 88 3 12 92 28 98 52 101 83 44 65 93 111 59 70 77 79 47 6 61 54 55 56 69 114 21 113 23 63 49 72 8 31 71 107 100 15 120 82 104 4 66 5 102 14 40 19 10 35 38 89 30 76 37 86 29 78 68 32 2 46 41 16 25 90 24 87 116 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 -0.8 11 0.28 12 0.28 13 0.28 14 0.54 15 0.28 16 0.04 17 0.43 18 0.45 19 0.72 2 -0.56 26 0.4 27 0.4 28 0.15 3 -0.68 31 0.1 32 0.1 33 0.37 34 0.37 4 -0.68 5 -0.56 6 -0.57 7 0.31 8 -0.71 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 7 9 16 cation 3 8 9 17 cation 5 2 11 12 13 14 rings 5 7 8 9 16 17 rings 19 4 4 0 0 0 0 0 1 2