60460589 -OEChem-04262402103D 52 54 0 1 0 0 0 0 0999 V2000 3.9302 1.4740 2.4257 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -1.9258 -1.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9736 -1.4458 0.7663 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -2.1739 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -1.2891 -0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -0.6018 0.3822 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 -2.8569 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 -0.7430 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -2.6966 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 -0.5318 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -2.3609 0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5400 -3.8487 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -1.6213 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 -0.7934 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 0.6245 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 0.2933 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9313 1.0139 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 1.5813 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 1.2753 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 0.1744 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 2.3601 -1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3361 2.9274 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 3.3169 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 2.1386 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 1.0378 -1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 2.0198 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 2.6517 2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 -2.4614 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -3.9350 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -0.2128 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 -0.2594 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 -3.1664 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5256 -3.1973 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 -0.8911 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 0.5361 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.9487 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -4.3780 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 -3.9919 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -4.3392 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -0.4618 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 0.2764 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 1.2886 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 -0.5527 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 2.6634 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1041 3.6725 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 4.3651 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 2.9114 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 0.9465 -2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 2.6919 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 2.8674 3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 2.2293 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 3.5857 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 60460589 > 1 > 1 46 75 125 114 56 25 43 60 83 39 55 26 110 59 93 81 101 120 102 5 118 68 42 119 74 88 65 63 57 53 35 80 127 86 79 61 115 41 112 47 37 52 122 3 99 128 23 36 15 7 9 108 89 111 78 124 45 48 19 103 64 16 91 10 6 34 104 18 38 33 32 77 84 87 73 31 82 97 126 27 28 40 121 22 113 13 8 69 54 4 94 117 105 95 24 2 30 44 92 62 106 11 109 100 123 70 21 14 51 49 17 72 85 66 67 116 29 96 98 107 12 58 71 90 20 50 76 > 36 1 -0.33 10 0.3 11 0.33 13 0.57 14 0.54 15 0.09 16 0.12 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.23 3 -0.57 4 -0.81 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.55 7 0.27 8 0.27 9 0.3 > 8.2 > 8 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 cation 1 6 donor 6 15 17 18 21 22 23 rings 6 16 19 20 24 25 26 rings 6 4 5 7 8 9 10 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039A8E2D00000001 > 81.9178 > 40.596 > 10670039 82 18408609184080574796 10928967 22 10375864216847817341 10937287 8 18408602535350296659 11059845 2 18191558996473397754 11135609 149 16629146277491508924 11331351 85 17480285782995123790 11720765 8 17843410579616034942 12107183 9 18114729479079543658 12390115 104 18335995215451891167 12422481 6 17095518448731419396 12596602 18 16588301756180011728 12633257 1 15213315126738301871 12769317 202 18272083890374289568 13878862 14 17900239937097185645 13944108 23 17476644170492797193 14251764 75 18266467503639514337 14341114 328 16733261369708134618 14347329 18 18335708294921048120 144659 39 16588846985235858053 14739800 52 18339347621925559266 14790565 3 18261120720037358508 14848178 5 9007059041328337260 14848178 96 18337952281735333225 15163728 17 18335145301701494810 15238133 3 18338226181302318400 15961568 22 16755774115152686456 16067689 391 17128770928073282652 16067690 210 17823409590347674584 16992828 155 15681921811536034840 17868525 174 18047183051836917530 18608769 82 18195817485847501331 19301679 30 9078532860045243381 20567600 9 18338803303914515156 20691028 202 18267593412194671137 21033648 29 17985266520203940730 21223535 225 16916801647252518824 21279426 13 18271253746526882532 21302155 148 18187083966061235132 21968339 14 17632572722229684542 23559900 14 18126844889493372627 2748736 6 18261100847223796885 2838139 119 18342733057420153238 3459 39 18334285492113924196 376196 1 18190458260574654667 3918712 181 18335975458724428477 44249763 50 17773585216876816502 508706 21 18268423718864830065 5104073 3 17968380044156754403 550186 72 18335704983738555373 7288768 16 17894916230586763339 7808743 9 18261958543502152502 7970288 3 10303551484825825876 9849439 229 18260545602494048799 > 532.82 14.76 4.43 1.74 1.15 1.35 0.34 -14.08 -3.34 1.96 1 -2.13 -1.2 1.29 > 1111.087 > 303.6 > 2 5 10 $$$$