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1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 12 10 14 13 43 2 1 16 3 17 24 46 1 1 22 3 21 33 56 1 1 25 26 28 35 59 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 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 4.5657 2.5973 0.0335 -0.7369 -2.1349 0.3878 -7.0013 -4.9565 1.5118 0.9731 -4.1335 1.2549 2.4104 1.5023 1.8564 -0.6836 -0.1478 3.6863 2.0629 2.6552 2.0418 1.4511 2.6037 -2.134 -6.2362 -4.9291 -4.8404 -7.0021 -6.1094 -2.7932 2.8614 3.4454 2.0515 3.5499 -5.9662 1.4887 3.1774 2.0518 3.7405 3.1777 0.5176 2.1492 0.3539 1.6896 0.611 -0.6435 4.122 3.6755 4.4739 1.1263 1.9745 2.8457 1.7306 3.0721 3.3754 1.6585 -2.1739 -2.6926 -6.8525 -4.3654 -5.1506 -4.1976 -5.0834 -7.4037 -7.8595 -5.8427 -6.6625 3.0058 4.0087 3.6287 4.6177 3.6686 -6.8446 -0.0455 1.5582 0.08 1.5892 3.1735 2.0996 -0.5087 3.7111 -0.6832 2.3296 -1.166 -2.9846 2.3146 1.7681 -5.4508 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0.7839 2.1511 2.0992 1.4247 3.1837 -2.2168 -2.7028 -1.7813 0.1606 2.3662 2.0443 1.7686 -0.0156 -0.1296 -1.5908 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FBC5600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 167.3685 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.261 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 17896057566869747435 10483366 6 18265916760310086236 11297750 10 17765423258817858202 11505856 67 16748751529664424381 12422481 6 18267845307203210355 12788726 201 17472140575054600235 13692114 37 17765995382368003087 13757389 114 17327195736567546853 14068700 675 17486768581056431875 15064986 96 18339080501167161410 15392192 104 17973743647399409659 15420108 30 17905318885995606100 15664445 248 18335141955789874778 15775530 1 17765129697707925696 15815584 197 18048002252450246698 15968369 26 18334856134375274375 16988056 13 18411985723743071429 1979834 28 18341887524013743731 21133410 230 18051681158776357026 21987440 362 18117566338642088060 23559900 14 18409174281754722007 244849 19 18193255417975564021 25223398 141 15793674627431532269 4066623 53 17977381638252339798 4144715 1 18335431162609818209 4616759 239 16754637705636503410 563151 74 17130115690143138857 57527358 35 14834404827594543618 57527585 103 17402024723030733096 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 809.29 12.13 8.29 2.42 33.27 5.8 1.11 -2.22 3.02 -11.87 -3.96 -3.9 -0.48 1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1743.299 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 48 61 21 71 58 73 50 45 20 33 59 49 67 64 66 19 57 69 44 78 43 31 29 77 54 55 26 70 12 41 38 5 65 24 46 56 51 62 63 30 22 32 60 76 23 47 16 36 74 72 52 3 37 28 53 40 39 25 68 10 14 34 15 75 8 17 1 4 27 9 6 18 35 7 11 42 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 -0.48 11 -0.66 12 0.3 14 0.28 15 0.12 16 0.34 17 0.57 2 -0.36 21 -0.14 22 0.57 23 0.08 24 0.06 25 0.06 26 0.3 27 0.3 3 -0.56 30 0.57 31 -0.15 32 -0.15 33 -0.14 34 0.18 35 0.66 36 0.08 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 0.28 5 -0.57 6 -0.36 68 0.15 69 0.15 7 -0.65 70 0.15 71 0.15 72 0.15 73 0.5 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 35 anion 4 13 18 19 20 hydrophobe 6 11 25 26 27 28 29 rings 6 15 21 23 31 32 34 rings 6 2 10 12 14 15 23 rings 6 33 36 37 38 39 40 rings 7 3 10 15 16 17 21 22 rings 42 4 3 1 0 0 0 0 1 2