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1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 10 11 12 15 44 1 1 11 4 13 10 45 2 1 14 7 24 25 50 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 -7.0227 -4.9034 -5.5413 0.6044 4.3056 2.6538 2.5076 -2.9234 3.0786 -0.028 -0.4928 1.2286 -1.6745 2.8522 -1.1406 3.1089 3.3655 2.9469 0.5042 2.9466 2.7784 1.807 2.8619 2.8679 4.1979 -3.3672 -3.9632 3.3678 4.1248 2.5619 -4.6231 1.8911 2.7409 4.1834 2.437 3.0692 2.5255 -5.7797 -4.6186 -6.932 -5.8087 -5.7709 -6.9277 0.2106 -0.7279 1.1105 1.2949 -1.4931 -1.7269 2.1058 -1.9618 -0.7608 -1.531 0.2821 -0.3169 2.0656 3.8175 5.0449 4.3944 4.2016 -2.6184 -3.4598 -3.6294 -4.1977 -4.8878 2.4306 3.8551 4.0539 5.0091 2.4899 1.0321 2.8058 5.0997 2.2691 3.1152 2.4254 2.6586 -3.7251 -7.8447 -5.7669 -7.8246 1.3592 1.8438 -0.1851 -0.9274 -1.4464 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2.6707 0.1925 -1.2813 -0.6505 -1.7493 -0.1174 3.7658 3.0383 3.8053 -1.8374 -0.9128 -4.2464 3.9273 -4.268 0.8382 -5.4686 3.2289 -1.5224 2.4181 0.2659 3.7498 2.6723 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965C1A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.1453 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11331351 85 18123183498941272970 12047536 79 15791724210084186581 12156800 1 17053606006822389838 12422481 6 17170081881636021853 13617811 41 15697416924675038461 14068700 686 18050287269678526123 150020 26 18114741525660468055 15297060 5 18042419095692272588 15392192 104 17678769893340787627 16708801 149 17458333131846101069 18365409 1 17188139994497079304 21987440 362 18117555348411438524 23559900 14 17386007205272606295 3411729 13 16661225748216653782 3552219 110 18117845405049551810 513532 50 17418098710886362104 5223283 242 17415033246819670941 5951187 136 17988933300623751864 6086070 43 18130240340360629638 6609424 69 17314213489097648535 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 830.55 14.32 5.26 4.01 35.13 0.62 -2.71 -4.78 -0.78 -8.54 3.53 -3.46 -1.94 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1800.625 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 456.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 28 24 18 21 6 36 26 37 4 27 31 8 38 14 32 10 33 35 15 20 11 2 22 29 7 25 34 17 30 3 19 13 23 5 9 12 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 -0.15 4 -0.56 40 -0.15 41 1.16 42 -0.15 43 -0.15 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 32 34 36 rings 6 21 23 30 33 35 37 rings 6 31 38 39 40 42 43 rings 43 3 3 0 0 0 0 0 1 1