69888030 -OEChem-05072413033D 52 54 0 1 0 0 0 0 0999 V2000 -2.1327 -1.5719 -1.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 -3.1867 -0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -1.6802 1.9318 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 -2.6666 -1.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5713 0.2424 -0.6104 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 0.4419 -1.6411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 2.2781 -0.6166 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 0.7192 0.5445 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 3.0789 1.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 4.6563 0.6292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -1.2412 -0.8521 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2441 -2.0977 0.3177 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5141 -2.6164 0.9639 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4763 -2.6819 -0.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9499 -2.6044 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 1.0208 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 1.0579 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 2.3154 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 1.1724 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 1.2232 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 -0.1674 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 3.3485 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 -0.0712 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 1.7998 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 -1.4318 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0669 -1.3375 1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 -1.4576 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 -1.5373 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 -3.5930 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 -3.5829 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1978 -1.6593 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 -3.4366 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -2.8094 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 -1.6367 2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.5580 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 0.6788 -2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 2.1894 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 1.7263 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6217 1.8314 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -0.7767 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -0.6814 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6506 -2.6215 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 0.5532 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 0.4362 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 1.6198 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -2.0440 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3019 -1.9596 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 4.8603 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 5.3898 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9072 -0.7662 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -0.8457 2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.3370 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 33 1 0 0 0 0 3 13 1 0 0 0 0 3 34 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 35 1 0 0 0 0 7 16 2 0 0 0 0 7 18 1 0 0 0 0 8 17 2 0 0 0 0 8 24 1 0 0 0 0 9 22 1 0 0 0 0 9 24 2 0 0 0 0 10 22 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 69888030 > 1 > 1 105 13 104 88 112 70 108 50 45 63 26 57 51 64 123 25 44 22 73 27 56 55 106 125 121 79 91 5 60 69 100 38 118 43 93 15 34 77 111 58 6 46 32 120 14 20 117 85 96 107 29 128 3 28 81 19 18 4 102 94 66 115 76 68 67 47 86 127 12 8 72 84 114 87 95 92 35 80 109 52 11 41 23 53 122 78 16 40 113 98 33 90 99 124 31 59 24 30 37 65 71 129 61 48 101 89 7 2 36 103 21 82 42 119 126 62 97 54 116 83 75 74 10 39 110 9 17 49 > 28 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.27 17 0.11 18 0.23 19 0.37 2 -0.68 22 0.41 24 0.47 3 -0.68 33 0.4 34 0.4 35 0.4 4 -0.68 42 0.4 45 0.15 48 0.4 49 0.4 5 0.05 6 -0.85 7 -0.57 8 -0.57 9 -0.62 > 9 > 17 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 donor 3 8 9 24 cation 4 20 21 23 25 hydrophobe 4 5 6 7 16 cation 5 1 11 12 13 14 rings 5 5 7 16 17 18 rings 6 8 9 17 18 22 24 rings > 26 > 2 > 2 > 0 > 0 > 0 > 1 > 6 > 042A681E00000001 > 49.2563 > 86.41 > 10319926 262 18201721696644309214 1100329 8 18268728249991376945 11036077 4 18336256830995625770 11578080 2 16916515748085205751 12553582 1 17764625347839775134 12633257 1 18410573938851368412 12788726 201 18194702551218473140 13004483 165 18198902694020757678 13140716 1 18269572674473239313 14178342 30 18339364068014536702 14784336 7 18121209041971128962 14844126 61 18341041982540099914 14866123 147 18337391530921530570 15042514 8 18340501009828856685 15420108 30 17831576474892369996 15537594 2 17458916938434569702 15842332 3 17969525817236049876 16728300 4 17967827062775195067 17780758 139 18335973187350496600 19319366 153 17034184692763956918 20554085 129 17983566408291483393 20832881 197 18192996148085794207 23419403 2 17345752039980342817 23559900 14 17620481645524169669 23728640 28 18409457959617080394 25147074 1 18114758104962296236 352729 6 18194711261154206325 5104073 3 18412254048648253872 56633871 153 17972594395349352202 57527295 17 17688877853262501191 57527585 103 17314252036392667490 58807428 26 18048891692843086560 7064713 232 18337951174256081346 81228 2 17911275924067611925 9981440 41 17345182308357755668 > 481.7 10.45 4.84 1.57 22.77 2.16 -0.01 -6.18 4.58 -5.9 1.16 1.13 0.03 -2.77 > 1005.966 > 269.1 > 2 5 10 $$$$