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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 -0.9964 0.8966 0.4151 -3.7773 -7.5702 5.7906 -0.5216 -1.2884 3.4621 4.3317 0.4965 -0.645 -0.3449 0.0464 -1.8727 0.5181 1.9951 1.8438 -2.3554 -1.9114 -1.9314 3.2655 -1.2434 2.9633 -3.4324 4.3809 4.23 -4.1142 -4.1413 -5.5047 -5.5317 4.6703 -6.2134 4.5518 5.5095 3.4843 -8.2313 5.3552 3.4205 1.34 -1.5941 -1.0008 0.6725 0.7494 0.0547 -2.5472 -1.9676 -2.0622 -2.9502 -1.4586 -1.404 -1.6978 -1.5543 -0.8941 -2.2446 -0.6103 2.863 5.3994 5.102 2.6093 -4.048 -3.5746 -3.6218 -6.0303 -6.0192 6.3552 2.7303 -9.3045 -7.9415 -8.0841 6.0741 2.614 -0.229 -0.8879 -4.4824 -3.3159 2.0412 0.4873 -3.3166 1.1244 0.2646 5.2306 -0.238 -1.0411 -2.5454 1.1638 -3.7883 -3.6884 -1.684 -3.0728 -3.2733 -5.3102 2.4388 -1.1182 0.6776 -3.9018 2.3332 -1.9464 -3.3344 2.6616 1.9067 2.5639 1.8089 0.9656 2.1376 2.4462 3.2473 3.0357 1.5977 4.6216 4.4197 -0.1339 -0.9631 -3.0025 -2.6887 1.6343 1.7854 -3.4087 -3.8594 -2.231 -5.6593 -5.6811 -5.7955 2.9267 3.1275 -0.3494 0.6665 1.3216 -4.9835 -1.6038 -3.9762 0.7998 -2.9674 2.9956 1.6505 2.8209 1.4714 2.8289 2.4741 1.5799 0.5748 2.2979 5.2906 4.9288 -3.538 0.3984 1.3729 1.2523 0.2802 -0.0927 -0.4222 0.1709 0.1423 0.2187 -0.8226 -1.4945 -1.6645 -0.4016 -0.1436 0.4385 0.216 0.2382 1.2107 -0.1976 0.0837 0.0937 1.5662 0.1315 0.1355 -0.0309 -0.0128 1.3072 -0.9876 1.3558 -0.9391 0.0497 0.2326 0.1069 -0.5053 0.775 -0.9041 -0.4213 0.8016 -1.519 -0.955 -2.4161 -2.0465 0.2926 -1.3054 -0.9217 2.0495 1.3554 -0.1777 -1.124 0.6402 -0.8732 0.8523 1.6706 2.0099 2.1881 0.1553 -0.1357 -0.1026 0.2368 2.1188 2.1894 -1.9067 2.2714 -1.8474 -1.0403 1.3128 -0.6876 -1.1677 -1.7333 -0.8829 1.3191 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04130D9A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 151.4194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.974 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10581848 127 17897721204786862541 10816530 23 18408887355916062545 1100329 8 18339640028221843666 11445158 3 18126552436474473556 12788726 201 17834944644575957200 12925494 130 18340201998711874512 1361 2 18338797797450210129 13636023 51 17096387059281757992 14190465 44 18199172061870653584 14790565 3 18411135822903580317 15276724 80 18053672648509909050 15927050 60 18341329015193636885 15968369 153 17484784254156268373 16112460 7 18341895130564504529 16114785 44 17981598587319786337 18681886 176 18051686647195811522 19319366 153 18271232820734118069 21716022 299 14259682166318801460 21772528 278 18340493364803440181 23522609 53 17774455893217690641 23845131 108 18335702788509081272 3178227 256 18193561069170410466 437795 163 18341606075772298575 50150288 127 17631464516886760665 5309563 4 17834395618748377144 53794403 172 18410577249706488740 57527585 21 17839728606941894812 6036956 94 17758119580509522452 653340 110 18050568744554665704 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 765.27 14.69 8.21 1.69 17.37 2.61 -1.61 -19.43 0.79 -6.34 2.05 1.56 0.31 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1611.237 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 435.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 10 18 21 2 16 11 24 15 14 12 28 20 3 6 29 8 13 9 25 4 30 19 22 27 23 26 17 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.19 10 -0.62 11 0.28 12 0.19 13 0.3 14 0.27 15 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.36 21 0.41 22 0.12 23 0.27 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.54 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.28 38 0.16 39 0.16 4 -0.68 5 -0.36 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.37 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 71 0.15 72 0.15 8 -0.81 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 hydrophobe 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 6 10 34 35 36 38 39 rings 6 17 18 22 24 26 27 rings 6 25 28 29 30 31 33 rings 39 3 3 0 0 0 0 0 1 2