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-1.5521 -0.1176 -1.7039 1.9589 -1.6973 0.0544 -4.1814 -3.074 -2.8724 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A8DD600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.1927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.131 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 18410857633460956006 11421498 54 17916587518739157001 11513181 2 18272936046167317183 12156800 1 17754492192880995023 12788726 201 17038100083292808248 13150687 139 18337121111681081548 13165053 182 16813481917990743037 13540713 5 17970902491978116520 1361 2 18408603635046027913 13692114 37 18200018663836747634 14790565 3 18335704961462430589 14863182 85 18264496100132369060 15131766 46 14781549104898559396 15297060 5 18060139859945769131 15484559 13 18408890607238031653 15629462 23 17755865569362979218 15664445 248 18049452439446155805 15968369 153 17621594347349634139 161222 619 18190202156169650763 17138139 8 17913745457754575599 18681886 176 18262226726098914728 19301679 30 18192437364799646873 19319366 153 17894627072003094472 1979834 28 18267858385742773209 20028762 73 18341611456443062892 20642791 13 17831295370142962664 21133410 90 17199686387302420475 21197605 99 18261966244916896955 21344244 181 18271542905115865414 21421861 104 18123758552222888753 21583282 1 17604166895297914796 21716022 299 15982863160247376030 23929065 36 17260465297757088128 25222932 49 17603876606853029955 255183 313 17763700418744910626 3388396 114 16754096259902668637 38695281 34 18408326592222631697 394071 54 18193850241293200185 563151 248 17845069823881468686 57527358 35 15217296505750993782 6287921 2 17842271468041317643 9658208 31 18270399516071090464 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 619.24 11.58 6.26 1.92 16.51 7.9 -0.6 -14.13 1.39 -1.61 -2.3 -0.39 1.83 -2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1366.3 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 26 37 39 89 85 90 103 31 104 98 116 80 15 38 65 18 57 56 49 55 61 11 43 79 112 83 107 40 45 114 5 21 52 77 86 50 84 68 34 94 117 27 73 92 35 88 71 69 108 66 110 41 13 32 78 42 87 47 25 67 22 74 96 3 51 19 12 24 33 7 81 29 8 16 105 91 72 4 70 113 53 111 82 109 59 10 100 9 58 95 30 2 6 20 101 64 36 14 102 54 28 106 76 17 115 23 75 93 48 63 97 46 99 44 62 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.36 10 -0.18 11 -0.09 12 -0.18 13 -0.11 14 0.57 15 0.18 16 0.08 17 -0.15 18 0.09 19 0.81 2 -0.57 20 -0.15 21 -0.15 22 0.42 23 0.08 24 -0.15 25 0.1 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.28 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.5 45 0.15 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.36 50 0.15 51 0.15 6 0.33 7 -0.9 8 -0.24 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 3 3 4 19 anion 5 6 8 9 10 11 rings 6 18 20 21 23 24 25 rings 6 26 27 28 29 30 31 rings 6 6 9 12 13 16 17 rings 32 0 0 0 0 0 0 0 1 4