44357180 -OEChem-04232408333D 57 60 0 1 0 0 0 0 0999 V2000 -3.6882 -1.2316 1.4540 P 0 0 2 0 0 0 0 0 0 0 0 0 -4.4202 0.2514 -1.0015 P 0 0 1 0 0 0 0 0 0 0 0 0 0.1090 -1.2925 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -4.0392 -2.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -3.2090 1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 1.4452 0.8754 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 -0.9627 1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 3.3933 -1.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 1.1926 -1.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4029 -0.0309 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8325 -0.9250 2.9286 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.1434 -2.5609 0.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6293 1.1026 -1.3223 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.1788 -1.0545 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 -0.9700 -1.1291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 4.1891 0.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4275 0.0359 -1.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 -0.4281 1.2164 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 0.8998 2.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 1.5437 0.7278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -3.2646 -1.1004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5646 -3.4700 0.1581 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2195 -1.7721 -1.4133 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5207 -2.4114 0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6512 3.0265 -0.5828 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4079 2.1738 -0.3412 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7015 3.2097 -0.2172 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0036 4.4987 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -1.9493 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 2.3316 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 -0.3990 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.6814 -2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 0.2197 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 0.8879 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 0.2506 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -3.5592 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 -4.4722 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -1.5795 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 -2.7567 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 3.3656 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 1.4665 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 2.9128 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 4.8397 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 5.3106 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -1.4738 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 -2.7918 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 3.9155 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 3.0075 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 2.0287 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 -3.8450 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 -3.8784 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -1.0200 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 0.9229 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 4.0786 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 0.2814 3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 1.5367 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2735 2.0225 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 26 1 0 0 0 0 6 53 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 54 1 0 0 0 0 9 30 1 0 0 0 0 15 23 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 16 47 1 0 0 0 0 17 32 2 0 0 0 0 17 33 1 0 0 0 0 18 31 2 0 0 0 0 18 35 1 0 0 0 0 19 34 1 0 0 0 0 19 35 2 0 0 0 0 20 34 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 29 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 2 0 0 0 0 35 55 1 0 0 0 0 M CHG 2 11 -1 13 -1 M END > 44357180 > 1.6 > 1 98 114 107 23 53 37 18 38 34 50 84 36 35 137 80 6 45 133 110 85 113 26 77 54 91 41 59 74 61 47 2 14 135 25 33 140 109 127 73 92 5 56 13 119 43 24 20 124 90 44 19 95 123 58 105 125 115 126 138 69 48 31 132 30 97 122 121 75 9 40 46 4 68 62 11 42 112 102 141 136 108 57 101 79 49 22 83 88 27 134 139 28 93 111 87 16 3 29 142 65 89 32 52 8 17 76 129 15 21 64 100 130 106 70 81 103 86 12 96 131 118 10 94 51 63 99 7 66 128 117 55 116 67 71 120 39 104 82 60 78 72 > 44 1 1.44 10 -0.54 11 -0.95 12 -0.95 13 -0.95 14 -0.95 15 0.05 16 -0.9 17 -0.57 18 -0.57 19 -0.62 2 1.44 20 -0.9 21 0.28 22 0.28 23 0.54 24 0.28 25 0.27 26 0.28 27 0.28 28 0.27 29 0.28 3 -0.56 30 0.28 31 0.11 32 0.04 33 0.23 34 0.41 35 0.47 4 -0.68 47 0.36 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.4 54 0.4 55 0.15 56 0.4 57 0.4 6 -0.68 7 -0.55 8 -0.68 9 -0.55 > 11 > 24 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 16 cation 1 16 donor 1 20 cation 1 20 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 3 15 17 32 cation 3 15 18 31 cation 3 18 19 35 cation 5 15 17 31 32 33 rings 5 16 25 26 27 28 rings 5 3 21 22 23 24 rings 6 18 19 31 33 34 35 rings > 35 > 5 > 2 > 0 > 0 > 0 > 1 > 3 > 02A4D63C00000001 > 63.8228 > 122.439 > 10006869 2 18337657616771813662 10498660 4 18408327678643356546 10675989 125 17251155239357918525 10838868 49 17680109050467611208 10906281 52 18335138649092863961 12422481 6 17907275991540916624 12467345 10 16153701024900073449 12553582 1 18335710403607773489 12788726 201 18263922129762936065 13402501 40 18411412925509027665 13726171 33 17897477022842689413 140371 6 18409174281581330549 15324884 4 18199484323035557434 161222 619 17628602501268962816 20764821 26 18265060304601356413 23558518 356 17760640374203771889 23559900 14 17692522321732807005 238 59 18056477245063985766 3052486 1 18334015003879671780 35225 105 17974810027116447196 463206 1 17404029119890317292 469060 322 18199452424313190599 6004065 56 18270102648110666061 70251023 43 17840025140005912127 > 627.66 9.44 5.29 2.06 1.41 2.15 -0.44 1.24 -0.55 0.75 0.97 -0.12 -0.99 1.99 > 1307.139 > 359.1 > 2 5 10 $$$$