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ncbi.nlm.nih.gov 2009.12.11 0000FE6A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.017 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.906 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17385722495489481699 10029044 110 18342735274093192440 10533779 47 16515671214649302386 10625338 86 18260261928309733061 106641 1 15791733009549178011 11181472 205 17631741460572786371 11315181 36 17060336328413803219 11386260 185 15410607130056490514 11534866 41 12179837304680941864 11607047 141 18041835118528854506 11607047 74 10303517448217872914 11638347 137 12829481546559620016 12089408 11 18410569591426930734 12498461 61 11818993002396688136 12592606 108 11672066346156074574 13530399 1 18261959652132067604 13553643 46 18113892780442532692 14026016 60 15482404058577018428 14428016 248 18412265034483642945 14617042 71 18040439932160931588 150020 25 15769772472344814602 15183329 4 15841554067452846170 15198563 99 16128667322863538320 15461852 350 16415189097428461887 155225 1 18411136939442239169 15690457 1 9367349232564734030 15706992 2 18261120676728683523 1577012 14 18412536617834731519 1754908 1 14923943444410439129 1754911 235 17060620005526932392 1768 4 18187085049099511251 19315958 150 17967532337471110410 195137 175 17704073984668922787 2026 5 9079126556662214761 21095123 145 18272933865188904927 21095123 293 18409449180488279557 21895431 317 8935010256401163508 23523766 6 17912371919257617342 23576562 1 16629380615001587649 24771293 8 18040713688422171087 3178227 256 16370728127501452062 3711267 37 18410866459550820425 4339292 15 9367348115715287003 44389302 135 12685085973680388537 5758199 1 18334574629529036403 59682541 35 15647053767670938875 59848396 5 10809348871217476313 636775 8 16558739162682762055 68570916 9 15647632166627628715 9953998 17 16732704948569435131 9962374 69 10809635826144759658 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 503.41 42.45 1.68 1.41 0.01 0.32 0 30.5 0.01 0 0 0 0.27 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1044.959 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 55 85 15 14 83 5 58 98 74 22 120 77 71 67 128 52 23 68 2 123 60 107 4 29 3 8 87 127 27 47 57 28 39 34 30 95 19 56 61 24 109 129 40 16 90 103 100 12 104 10 11 80 126 82 21 99 13 51 35 78 117 73 41 7 63 110 26 38 88 18 118 124 111 76 72 125 79 31 114 20 113 37 116 46 69 53 94 48 62 96 89 32 54 119 84 42 93 6 64 49 36 81 106 115 45 92 33 44 91 112 65 50 9 86 70 102 97 66 75 108 122 17 25 59 105 101 43 121 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.36 11 0.28 12 0.28 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.41 26 0.41 3 -0.85 39 0.15 4 -0.85 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 49 0.4 5 -0.85 50 0.4 51 0.4 52 0.4 6 -0.85 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 3 3 5 25 cation 3 4 6 26 cation 4 7 8 9 10 hydrophobe 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings 26 0 0 0 0 0 0 0 1 1