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1 1 1 1 1 2 1 2 1 1 1 8 9 10 13 41 1 1 9 2 11 8 42 2 1 12 5 23 22 47 2 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 7.9722 -0.3735 -3.7804 -2.803 -1.7024 3.2541 -2.1306 0.7413 0.9094 -0.3088 1.8748 -2.0258 2.0717 -2.4401 -2.7057 -2.5321 -0.4693 -2.8681 -2.2331 -1.9099 -1.982 -3.1733 -2.3675 3.6299 4.1616 -2.0945 -4.1892 -2.1509 -2.3151 -1.6529 4.7901 -1.8211 -4.5677 -1.5762 -3.6328 6.0963 4.559 7.1713 5.634 6.9402 0.4179 1.2397 -0.1809 -0.1244 1.6769 1.6817 -1.1427 2.7736 1.915 2.5393 -0.1059 0.1556 -3.3685 -4.1108 -3.367 -1.6473 -2.3453 3.8609 2.8075 5.183 4.1752 3.8596 -1.0511 -2.625 -2.6026 -2.3385 -4.9364 -1.601 -1.4572 -1.7557 -5.5928 -1.321 -3.9277 -3.5453 6.2934 3.5463 8.1883 5.4545 1.6217 -1.1594 -1.5137 -2.8977 -1.9104 -1.6732 1.1372 -2.1355 -1.296 -1.516 -1.9528 -3.3218 -2.2745 0.356 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5.1502 -4.442 2.1581 -0.765 0.8226 -2.085 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396587B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.5978 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 10462674 125 16226628405718855394 107951 10 16271383906563518585 11477941 20 18266165309772112772 12156800 1 16697278816612615979 13761468 95 18129390319526019120 14840074 17 18339374023094886705 14950920 106 17096647596166521416 15513586 35 17843671408421442720 20764821 26 18045221793918757380 21641784 216 18269538598202531382 21716022 299 17335053950713661311 21927370 108 18193844962130091943 22907989 373 18124847167217545367 22956985 138 15799936689105268888 27425 322 17318156226273655357 376196 1 17324066049791320789 469060 322 18336551611338031035 497634 4 17988922314171073504 50677037 204 18117278267360813228 57527293 21 18266753393773969331 59444896 2 17695371534992612987 6608658 132 18335415812016855244 86090 222 13859224956068341833 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.36 12.63 5.22 3.98 35.02 3.48 1.35 4.35 2.72 -4.94 -4.25 -5.95 -1.57 -2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1694.501 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 5 20 23 11 26 24 14 4 13 17 9 2 10 21 19 22 16 7 6 12 18 25 8 27 15 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 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 -0.15 39 -0.15 4 -0.68 40 0.19 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 35 rings 6 19 21 28 30 32 34 rings 6 31 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 1