70680272 -OEChem-05042414443D 56 57 0 1 0 0 0 0 0999 V2000 4.5140 1.8028 0.3223 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 -0.3671 -0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -0.6108 -0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 2.7259 1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 1.6654 -1.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 -4.6802 -0.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -3.5220 0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 3.5353 -0.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 0.7447 0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 0.9169 2.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -2.4601 -1.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 3.0720 1.0304 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6201 1.9420 -1.1934 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7175 1.1322 0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 4.2446 -1.9097 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6498 -3.1775 0.1264 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 0.9860 0.0717 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0123 1.9020 -1.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4089 -2.5895 -0.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2667 -1.1577 0.1937 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1622 3.3629 -0.7121 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5295 1.3430 0.8145 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7785 -3.4572 0.0941 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1125 -2.7585 -0.1785 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0976 -1.3313 0.3749 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4604 3.6101 0.0595 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6805 0.5305 2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -0.5613 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 -3.0587 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 -3.7845 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 1.1364 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 1.6419 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 -2.5586 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -1.1432 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 3.6557 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 1.1403 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 -3.7283 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -2.7502 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -1.3340 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 4.6278 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 5.2380 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 4.0540 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 4.1144 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 0.7334 2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -0.5428 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 -3.6502 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 -1.0560 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 -0.4795 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 1.8962 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 -4.4647 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -3.4978 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 4.1106 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 0.3909 3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0840 -3.4128 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 -3.6157 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -4.8571 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 18 1 0 0 0 0 5 49 1 0 0 0 0 6 23 1 0 0 0 0 6 50 1 0 0 0 0 7 24 1 0 0 0 0 7 51 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 9 28 1 0 0 0 0 10 27 1 0 0 0 0 10 53 1 0 0 0 0 11 29 2 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 26 1 0 0 0 0 21 35 1 0 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 28 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M CHG 3 12 -1 13 -1 15 1 M END > 70680272 > 1 > 1 127 51 43 15 171 157 150 70 114 34 92 52 148 132 149 103 81 4 163 40 131 112 41 24 165 108 59 137 79 121 55 22 6 142 135 153 110 167 86 97 143 33 118 147 94 116 117 47 128 160 164 101 23 155 96 30 146 154 159 72 161 31 83 87 158 88 57 166 151 75 95 65 78 12 107 66 102 35 115 122 58 77 25 85 20 53 99 162 61 76 152 139 144 67 26 145 113 109 80 136 140 90 38 74 48 17 98 44 50 104 62 170 73 91 45 123 168 141 64 3 111 89 18 119 138 42 100 84 8 106 46 126 14 29 134 169 130 129 60 68 69 82 27 10 105 49 54 2 124 56 37 5 63 11 21 39 93 7 156 28 133 32 36 9 13 71 120 125 16 19 > 39 1 1.37 10 -0.68 11 -0.57 12 -1.03 13 -1.03 14 -1.03 15 -0.85 16 -0.73 17 0.28 18 0.28 19 0.3 2 -0.56 20 0.56 21 0.5 22 0.28 23 0.28 24 0.28 25 0.28 26 0.56 27 0.28 28 0.28 29 0.57 3 -0.56 30 0.06 4 -0.56 41 0.45 42 0.45 43 0.45 46 0.37 49 0.4 5 -0.68 50 0.4 51 0.4 52 0.4 53 0.4 6 -0.68 7 -0.68 8 -0.68 9 -0.55 > 10.4 > 23 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 cation 1 15 donor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 4 1 12 13 14 anion 6 3 19 20 23 24 25 rings 6 4 17 18 21 22 26 rings > 30 > 9 > 1 > 0 > 0 > 0 > 1 > 2 > 04367ED000000001 > 76.6143 > 116.893 > 10006869 2 18339346578354501022 10165383 225 18270419229881133032 10366900 7 17469052059644840373 10670039 82 18265343979208159444 10871710 139 18266468778669340102 10930396 42 17405664514603726384 1100329 8 18051404077218685362 11582403 64 16376317873129603925 12788726 201 18191290779559562778 13004483 165 18048863389066186616 13140716 1 18411140190986339682 1361 2 18192981635375795421 13911987 19 17974563907989056894 140371 6 17907028626640172758 14955137 171 17760088810177627610 151778 21 18267313036602630576 19930381 70 17474661755032376765 20600515 1 17766004182739642046 22113638 7 17690839381895527598 23558518 356 18334009454582225578 23559900 14 17465399524919822133 283562 15 18339632468604739946 350125 39 18411980261178121642 469060 322 18264210381801725835 5252454 2 18342751693230620152 > 534.97 8.05 6.96 1.5 9.34 1.35 -0.44 -2.69 -2.37 -3.87 1.94 -1.28 -1.18 -0.37 > 1077.345 > 313 > 2 5 10 $$$$