70548402 -OEChem-03282404223D 36 37 0 1 0 0 0 0 0999 V2000 -1.5928 2.2215 -0.4108 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 0.0944 -0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -1.4821 -1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -2.2882 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 -1.8269 1.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -0.5176 1.4079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 -0.1939 0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 1.1648 0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9391 0.8704 -0.4142 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1508 -0.4044 -0.3440 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9052 0.9274 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -0.5207 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 0.8513 0.2670 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0049 1.1095 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 1.1254 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -1.5624 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 2.2638 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -0.5412 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 -1.2912 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 1.3165 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 1.4278 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 -0.6876 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 0.3964 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 1.0285 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7785 0.3416 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 2.0849 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 0.4131 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 0.9873 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 2.1286 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 2.7383 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 2.2508 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 2.8905 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 -3.0535 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.0406 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 -1.8023 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5643 -0.5939 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 70548402 > 0.6 > 1 110 9 60 94 34 105 63 50 33 87 48 35 75 12 65 49 111 80 31 66 15 58 19 24 44 101 86 51 108 62 83 20 100 74 55 109 11 28 17 79 57 16 56 41 85 23 77 10 78 69 21 98 64 39 112 99 68 102 59 89 43 54 97 72 70 45 40 88 7 46 81 71 113 73 18 103 90 91 52 2 107 104 37 6 38 93 76 36 84 5 4 30 96 82 14 47 42 67 32 53 106 22 3 61 27 8 13 95 26 25 29 92 > 17 1 -0.45 10 0.36 11 0.23 12 0.58 13 0.28 16 0.66 18 0.66 19 0.06 2 -0.43 3 -0.57 33 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.59 8 0.44 9 0.05 > 4.8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 11 14 15 hydrophobe 3 4 5 16 anion 4 7 8 9 12 rings 7 1 7 8 9 10 11 12 rings > 19 > 2 > 2 > 0 > 0 > 0 > 1 > 2 > 04347BB200000001 > 45.7284 > 44.386 > 1100329 8 16469813590419909952 11132069 177 18341609291705803040 11405975 8 18410575097632760504 12346177 29 18334569153186647327 124424 183 18411979143858448436 12500047 106 18040710334004570583 12507560 40 18339357582329232048 12633257 1 18410578340364652528 12916754 54 18341614862273007237 13140716 1 18341619238808155129 13296908 3 18339642351303122680 13380535 76 18341048515211367197 13675066 3 17917988378415186490 13760787 19 17821731607154952430 14289901 80 17677337245914985552 15295992 7 17418089914492978585 15653759 3 18409167722954681912 16945 1 18339931411413767237 17349148 13 18272644615271082781 17804303 29 18410860945181382452 18175812 5 18411981381510185516 18186145 218 18186798097601869156 19422 9 18334579087577949652 200 152 17346589760123569261 20281475 54 18113896031811032346 20645477 70 18272083916223195316 20681677 76 18339635767055214216 21033648 29 17202463551620276000 21501502 16 18337963401379542205 221490 88 18337678611115132616 2306618 200 18202289087045360041 23402539 116 18337662041194829437 23559900 14 18410285926523132448 2748010 2 18269275827750365845 312423 11 18264219164946568196 3286 77 16988545927362707673 5104073 3 18412543240990177192 559249 180 18115015316788049594 56616090 46 18190740834719653805 58051976 100 18408318874165907284 59755656 520 18336826386914774877 633830 44 16370444462228635628 8809292 202 18407762534072364681 9709674 26 18335983189669997834 > 360.53 8.81 2.28 1.16 7.88 0.05 -0.17 1.91 -0.28 -1.09 -0.11 -0.31 0.19 0.76 > 733.715 > 213.2 > 2 5 10 $$$$