22423704 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 17 17 8 8 8 8 7 7 7 7 7 7 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 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 14 15 18 18 19 19 20 21 21 22 22 23 23 24 24 26 27 27 28 29 30 30 30 31 31 31 25 28 20 30 16 17 24 31 10 13 14 16 18 34 17 19 35 11 15 14 38 39 16 32 33 15 17 21 22 20 23 27 25 36 26 37 28 40 25 26 41 29 42 29 43 44 45 46 47 48 49 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 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 38 39 40 41 42 43 44 45 46 47 48 49 8.9998 -7.7604 -5.8577 2.1904 -3.2594 8.5006 0.2261 3.9087 -4.0978 -0.319 -1.5832 -0.3568 1.6223 -0.6715 -1.8151 2.5787 -3.0815 5.0679 -5.431 -6.2838 6.3137 4.9809 -5.8872 7.3853 7.4723 6.1396 -7.5931 -7.1965 -8.0494 -5.2704 9.1276 1.7245 1.8587 4.0565 -3.8486 6.38 4.0549 -1.0384 0.5686 -5.2859 6.0648 -8.2635 -9.0722 -4.9458 -6.0045 -4.3982 10.0408 9.3964 8.467 0.8076 2.3107 -2.369 -0.3394 1.8133 -0.6169 0.4201 0.525 -0.2128 -0.7357 -0.7433 2.3892 0.7171 1.1832 0.4248 0.2302 0.7525 0.2411 -0.1967 -1.2756 0.6162 -0.4181 0.9125 -0.3271 0.3323 -0.7023 -1.2456 0.9425 -0.1366 -3.4262 -1.873 1.7977 0.2255 1.007 -1.0504 1.1303 -0.7402 2.9485 2.7991 1.7848 -1.2155 -2.0822 -0.127 -4.2047 -3.8566 -3.07 -1.9243 -1.9782 -2.6925 -0.7389 2.176 -0.821 0.3198 0.4198 1.8611 -1.4609 -1.0357 -0.3767 -1.8735 -1.4655 -0.2682 -1.7676 -0.7797 -0.7939 -0.6947 -0.2158 -0.3129 0.1048 -0.1275 -0.8162 0.9132 0.817 1.1329 -0.0933 1.6361 0.3525 1.2971 1.065 -0.0656 1.6123 -1.9058 -2.7182 -1.92 -0.8992 -1.7729 1.3683 0.2353 -0.3413 1.0263 2.5912 0.1748 1.4329 -0.7614 0.6228 0.4916 2.2116 0.5567 1.9124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0156289800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.7124 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17060340716783339143 10076449 9 12685093683583703039 10299344 5 18259704510384523074 10625338 86 16128659622240260099 106641 1 18272655670474763173 11135609 127 9871452220578719858 11135926 11 18333724702867215071 11607047 141 16629962124474708838 12838862 33 18201721722799273613 13553643 46 15195563494792305082 13668630 136 14851606583051097712 13673619 4 16660360376936676372 14150022 121 18059579040281082217 14251764 18 18186238442315385070 15064986 266 16008749078569042956 15183329 4 10159700191945113167 15198563 99 13984647145229491719 15289351 153 15697727991501359290 15301273 46 17561090185056787140 15510794 2 14996288050365792609 15510800 12 16081379505216765466 15690457 1 17676485060105258122 1754908 1 18341888615378561770 1818759 1 17095528366322751202 18335252 114 12967128294564734600 18603816 31 17603873355753099971 2026 5 15647054867815564161 21267235 1 17022902325031556820 22224240 67 17060338526508280701 23522609 53 17971786426049193557 23576562 1 9582929381573260978 306946 40 17131832011611799433 3711267 37 14045742668667936266 4169191 19 12895079509235718093 437795 83 13686028536416172651 4616759 239 17847066580174062811 5104073 3 18199198463445448233 5219985 9 18186521020440042333 58083652 198 18337939195192224245 59682541 35 16988563532987197671 5969126 39 16588014715115401861 636775 72 16988572243687816425 636775 8 13695879107901618561 9689198 14 16487254378724762634 9953998 17 17846780715629537303 9962374 69 17095806645342581598 999808 66 16008752416201671763 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.34 32.69 2.1 1.72 25.7 1.09 -0.35 5.89 -17.67 -4.27 -0.31 0.84 -0.14 -4.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1243.065 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 77 105 85 50 90 31 103 122 23 58 12 24 63 16 35 38 97 118 19 125 130 92 42 108 37 52 57 11 72 41 119 121 96 25 131 112 33 21 132 65 79 29 91 135 70 69 22 46 30 124 71 59 26 73 102 2 14 7 117 87 62 115 109 110 116 34 78 36 18 68 55 127 49 17 86 89 76 15 39 129 67 106 126 47 53 111 56 60 13 44 100 82 20 94 54 48 114 113 5 99 45 128 134 61 6 28 8 64 107 66 74 40 32 43 27 10 101 104 95 83 98 9 133 84 80 123 4 88 3 75 51 93 120 81 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 -0.42 11 -0.23 12 -0.88 13 0.32 14 -0.07 15 0.14 16 0.57 17 0.72 18 0.12 19 0.12 2 -0.18 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.18 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.36 30 0.28 31 0.28 34 0.37 35 0.37 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.36 7 0.31 8 -0.55 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 12 cation 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 5 7 10 11 14 15 rings 6 18 21 22 24 25 26 rings 6 19 20 23 27 28 29 rings 31 0 0 0 0 0 0 0 1 14