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1 1 14 5 13 20 45 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 -3.8447 -4.1254 5.0018 1.0163 -2.1058 2.8575 -1.8823 0.3897 -0.7393 -0.2396 1.4786 1.0733 -1.6062 -2.6443 1.9048 2.2651 0.3372 -0.7153 -2.2406 -3.1603 4.7605 4.2263 5.9905 5.2256 1.6472 -3.1959 7.1746 6.6842 -0.5208 -3.6754 1.8565 0.7867 -4.4088 -4.2712 -5.7379 -5.6005 -6.3338 2.3717 -0.8306 -0.4286 1.7501 0.3449 1.027 2.1957 -3.5103 1.6213 2.3842 1.2722 3.0407 -1.812 -1.6931 -2.363 -3.6362 4.0401 6.0507 5.9927 4.623 5.146 2.4998 -3.2838 -3.9866 -3.2914 8.0801 7.3904 7.2694 6.7438 -1.354 2.8896 -4.4501 -3.7135 -6.3086 -6.0646 -7.3688 2.3696 2.9801 2.7998 -3.4901 -0.6462 -2.1203 6.3309 -1.1519 -1.9404 2.556 -0.3178 -1.32 1.0514 -0.2474 -0.8074 1.2444 0.2124 -2.0803 -1.5498 2.3205 3.238 -1.5882 0.3592 -2.5896 -2.1984 -3.4864 -1.3479 2.789 3.1546 -2.5514 -1.6052 4.5884 -1.8618 4.1365 5.0222 -2.8128 -1.1625 -3.0645 -1.4141 -2.3652 6.7158 -1.235 -2.36 -0.0256 -0.9622 0.0167 0.5509 0.3533 -2.3712 -2.2762 -2.9465 -1.4231 -0.8567 -2.5262 0.2594 1.3334 -3.1823 -4.03 -4.2369 -1.1856 -0.4385 2.1182 3.6182 2.4141 3.9082 -3.0876 -1.9994 -0.6822 -2.0916 5.2808 4.4207 -0.5398 -0.4173 -3.8049 -0.8692 -2.561 7.7867 6.5848 6.2057 -0.6659 -2.5613 -1.6066 0.7504 -0.6972 -0.7288 -0.3504 -0.7549 -1.239 -0.5354 -1.8665 0.5541 -0.6073 -0.9045 0.377 -2.0079 -0.1963 -0.0965 0.6886 -2.3407 0.6938 -0.6503 0.5454 1.463 0.0468 -0.2399 0.7452 1.8263 0.2186 1.0533 0.3633 0.4455 0.3439 2.1028 0.684 2.443 1.7336 0.9707 -2.3304 -1.0899 0.9236 1.3546 -2.8313 -1.6436 -0.2499 -2.3407 1.3343 0.158 -2.7701 1.3832 0.8514 -3.0854 -2.4951 1.2588 -0.4027 1.3468 2.3631 0.855 -0.004 0.7467 -0.3518 -1.0264 1.0432 -0.1767 1.8709 2.8073 0.2864 0.5343 -3.4716 2.6638 0.1313 3.2598 1.9982 1.1997 0.0693 1.8403 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CD800000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.1034 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.071 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17978793411103198728 10290309 65 17760636362799893148 10985338 8 16770741522123807329 11136131 41 18051416467777393441 11297750 10 18187359965645499637 11399510 152 18195224656793468538 11456790 92 18041863748553743323 11488393 25 18193831763520803509 12293681 160 17686873070003176765 12660671 118 18128833017143220117 12788726 201 18117866350824202382 12988421 55 17476347774525302717 13140716 1 18339088072836093572 13540713 4 17970048132619466879 14068700 675 17895202094635201038 14444916 359 17760651765064462312 14844126 61 18263643970226509259 15200665 1 17764300643985919354 15347590 135 18260827138228121370 15351339 4 18119274946159100140 15684970 41 18411976940745869457 15775530 1 18263073465863380045 16067690 210 18119791535923642264 16114785 44 17837490748154617793 18393751 57 17329717518263179224 19304671 126 17686006861821444095 19611394 137 18338516335880478506 20101258 96 18340483370171000210 21639891 77 18261956241410517157 21792938 324 18341615880560805969 21796203 349 18191897653785350467 21927370 108 18341614771947007114 22956985 138 18117837935124931958 244849 19 18042675282339290479 2747138 104 18411132499438033666 3418910 222 18335989688931683580 469060 322 18267605527885567466 5171179 24 18336828684447900129 6376802 137 18187934945544068938 6700243 42 17842590403854855366 79837 15 17616826426433145250 9555976 147 17902502698253564058 9896288 288 17978233751506591826 9981440 41 17327469016614592584 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 742.2 13.6 8.08 1.96 8.83 18.2 -0.34 -22.65 7.39 4 3.24 -1.28 -1.08 1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1619.135 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 5 7 94 80 40 95 54 49 38 8 53 19 74 69 39 36 83 18 79 65 32 76 30 62 73 68 57 78 23 3 55 90 64 50 48 51 12 33 10 43 17 45 6 37 84 59 85 93 34 4 67 1 47 22 75 96 52 81 72 9 92 63 42 25 88 46 77 14 20 86 61 91 56 31 27 60 15 66 35 44 13 29 70 82 28 16 71 11 58 26 87 41 21 2 89 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 -0.15 19 0.41 2 -0.68 20 0.28 21 0.06 22 0.57 25 -0.15 26 0.26 29 -0.15 3 -0.57 30 -0.14 31 -0.15 32 0.08 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.36 5 -0.81 59 0.15 6 -0.66 67 0.15 68 0.15 69 0.4 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 8 0.18 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 5 21 23 24 27 28 rings 5 7 10 13 17 18 rings 6 17 18 25 29 31 32 rings 6 30 33 34 35 36 37 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 38 1 1 0 0 0 0 0 1 1