62156 -OEChem-05092400303D 59 61 0 0 0 0 0 0 0999 V2000 -0.8036 2.7009 0.7448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 1.5219 2.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 2.3826 -1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -0.2758 0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 0.2359 -0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 0.4755 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 -0.7645 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 0.9026 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 -0.6136 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 0.9871 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 -0.1987 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 1.6036 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -1.0847 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 -0.4676 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 1.2293 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8446 0.7931 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2973 -0.4131 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 -2.0812 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -1.3497 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6329 1.8833 -1.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 3.8555 1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 -3.3423 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 -2.6109 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9893 0.7942 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 -1.5699 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 -3.6072 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3497 0.8447 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3260 -1.5192 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0179 -0.3118 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -0.9868 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -1.6543 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 0.1552 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 1.8483 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 0.1466 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -1.5678 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 1.2030 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 1.8241 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 0.7608 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -0.9692 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 0.2561 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 -1.4517 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 0.5222 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 -0.0742 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 -1.8847 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 -0.5812 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7324 2.7721 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1387 2.1845 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6377 1.5268 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 4.6564 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 3.6376 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 4.1830 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5206 -4.1180 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0466 -2.8170 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 1.7025 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -2.5161 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 -4.5890 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8883 1.7848 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8465 -2.4197 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0770 -0.2724 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 26 2 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 62156 > 1 > 1 78 2 42 94 104 55 57 48 23 83 76 66 49 72 47 51 3 92 37 33 96 61 12 98 97 87 45 41 19 84 44 71 85 35 8 28 100 73 26 86 82 99 16 34 13 59 95 81 70 88 75 79 10 77 90 62 105 53 46 9 5 102 15 106 89 54 101 22 58 24 7 103 64 4 25 11 17 67 56 30 43 18 60 65 107 52 93 6 14 91 21 50 31 27 74 29 20 40 38 32 39 80 68 69 36 63 > 36 1 -0.43 10 0.27 11 0.27 12 0.66 13 0.12 14 0.14 15 0.57 16 0.06 17 -0.14 18 -0.15 19 -0.15 2 -0.57 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 44 0.15 45 0.15 5 -0.48 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.36 9 0.27 > 10.2 > 7 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 cation 6 13 18 19 22 23 26 rings 6 17 24 25 27 28 29 rings 6 4 6 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F2CC00000001 > 104.0395 > 35.522 > 10076449 9 18408324411217638551 10165383 225 18188485771596175541 10595046 47 18410578392922098458 11315181 36 18410859854644798024 12166972 35 17968663834479501036 12596602 18 18333730230858733778 12788726 201 18056748837426677385 13540713 4 18196073659757310121 13631057 29 18410009974404989530 13690498 29 18262794189873027287 13782708 43 18343023294610461786 14347332 77 18410298051210099076 15064986 266 17987249845363575004 15183329 4 14418127435948383718 15439362 3 17755854226443130965 15461852 350 18260837016837524606 1577012 14 17458068171181504998 16114785 44 17630342839523731481 16992779 147 15968810122277571008 17780758 139 17989215862438445195 18927931 339 17775290468937498766 20771845 35 17199926050519185331 21236236 1 18261112984774786634 21756936 100 15357695258852143013 21781055 127 17983282743392420729 22393880 68 18113890585185813516 23402539 116 17894632548186448166 23559900 14 18341039796338683112 249057 3 18186235117837047573 2838139 119 15213013860763165038 4073 2 17821733836591392346 4409770 3 18410573968873688143 484985 159 18273219716378386379 4938544 92 12967138194016439907 531348 171 18115304467330221434 59755656 520 13984666936285257553 > 569.24 17.75 3.56 1.52 41.05 0.14 -0.22 6.48 4.4 -6.37 -0.78 -2.12 -0.75 1.05 > 1202.227 > 315 > 2 5 10 $$$$