67694255 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 16 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 24 25 26 27 27 28 29 30 9 15 16 21 13 29 30 9 10 13 28 30 50 11 12 16 31 32 33 34 35 36 37 38 14 15 17 18 39 40 19 41 20 42 20 43 44 22 23 25 45 26 46 25 26 27 47 48 28 49 29 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 27 24 49 28 8 29 3 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 -5.3422 3.0457 1.0035 3.515 -3.0423 -7.829 3.2244 -6.2778 3.4423 2.9744 2.5789 4.921 3.4837 3.6967 3.4441 1.4932 4.0924 3.56 4.2278 3.9579 -0.3113 -1.2427 -0.7182 -2.988 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NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 90.2145 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18042416870687892250 10498660 4 11098440087373525244 10928967 22 18130506323321979326 10951579 204 17168968034182652037 10981352 41 18339922727480706503 11211813 74 9727091819940730827 11315621 136 18261401018377217588 11421498 54 17846787325664256984 117089 54 18126015870505599510 11796584 16 17968366867265726677 11828532 37 17822864198563606939 11991303 11 17679585537542880741 1200032 147 15482106215036895136 12047536 79 17561368349109903385 13533116 47 18271531995925326313 1361 87 18266747878635105759 13617811 41 15647324291435898767 13782708 43 18114743850250728967 13965767 371 11599711828176103984 14251740 57 18410858750152452983 14950920 106 17418099797703349395 15001296 14 17241335797330773695 15484559 13 14434216945462861595 15510800 12 18408597046276227103 15664445 248 17023474182120065956 16708801 149 12751251293990761387 1768 124 18267303321719000503 17909252 39 18340772520708521522 1979834 28 18342733069888083418 20715895 44 8718828660828911143 21279426 13 18261105254514038813 21796203 349 16987705798402204822 23559900 14 18333733481421334461 238 59 14419284023385863748 239999 70 18114743845228222508 25222932 49 17895739794839217394 3388396 114 13984953870471610798 345986 75 17417819413278950313 437795 139 17899126119150261098 4435113 14 18042707107799521219 5104073 3 17917147182926434833 58260988 521 18200292361851467362 613672 6 18337652153784669877 6823239 73 18335980870392978282 7970288 3 17975697190892037222 86090 222 18334013912768659931 960060 61 15647054854366399341 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 581.93 15.5 3.86 2.14 25.19 1.18 0.62 12.88 2.59 -2.72 -0.45 -2.52 0.09 3.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1257.74 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 320.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 136 106 93 62 21 139 76 33 44 3 2 13 99 68 82 91 63 97 38 19 140 119 81 135 11 53 52 48 109 59 104 131 12 30 65 47 17 73 57 75 78 64 101 79 69 86 116 34 27 102 55 110 28 51 15 123 6 67 25 16 108 103 107 105 89 10 143 58 61 35 37 112 127 90 115 92 111 20 60 83 14 94 122 7 74 24 46 88 9 134 80 145 121 71 124 8 5 32 118 87 85 146 128 117 141 114 45 144 125 126 29 41 133 132 130 36 26 56 72 50 96 120 70 84 137 95 113 43 42 18 54 129 100 31 39 138 23 22 49 98 40 77 142 66 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.28 10 0.3 13 0.54 14 0.09 15 0.08 16 0.28 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.03 25 -0.15 26 -0.15 27 -0.18 28 0.12 29 0.7 3 -0.36 30 0.77 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.37 6 -0.57 7 -0.66 8 -0.54 9 0.58 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 9 11 12 hydrophobe 5 1 8 28 29 30 rings 6 14 15 17 18 19 20 rings 6 2 7 9 13 14 15 rings 6 21 22 23 24 25 26 rings 30 0 0 0 1 0 1 0 1 2