9804548 -OEChem-03282413103D 57 60 0 0 0 0 0 0 0999 V2000 -8.8055 -3.2315 1.2875 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6237 -1.8158 -2.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -1.8509 -0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 0.8906 0.6465 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 0.9963 -0.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 1.4708 2.5039 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 0.3914 -0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 2.5584 -0.9532 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0961 0.7597 2.6264 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 2.9755 -3.4017 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 -0.1723 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 2.1919 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5428 -0.3084 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 2.0238 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 0.8375 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 1.2167 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 0.1461 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 0.1360 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -0.5096 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 -0.5442 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 -1.1816 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 1.3935 3.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7682 0.8903 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -1.1989 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7783 -0.1429 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 2.7771 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 -0.2099 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2933 -1.0177 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -3.1796 -2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1240 -1.1678 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2315 -1.9755 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9060 -1.0987 -1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6468 -2.0506 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 0.0705 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 -1.1357 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 2.8699 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 2.6456 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -1.0407 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -0.6973 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 3.0189 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 1.6985 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -0.5037 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 3.3051 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0033 -0.5691 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 1.8940 4.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 1.7838 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9949 1.1815 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 0.4715 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9752 -0.9695 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 -3.7908 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -3.2662 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1653 -3.5450 -3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4382 -1.2148 2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6301 -2.6572 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3397 -0.2601 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7152 -1.7568 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -0.7311 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 24 1 0 0 0 0 3 32 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 15 2 0 0 0 0 6 22 1 0 0 0 0 7 16 2 0 0 0 0 7 23 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 8 43 1 0 0 0 0 9 18 1 0 0 0 0 9 22 2 0 0 0 0 10 26 3 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 30 1 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 33 2 0 0 0 0 30 53 1 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 9804548 > 1 > 4 89 17 53 25 81 87 42 41 32 61 36 10 18 83 71 23 35 29 90 34 39 49 21 59 40 37 9 45 70 55 30 13 24 65 84 64 57 1 31 58 33 15 51 14 8 6 44 28 94 26 43 5 80 86 75 60 82 78 93 62 7 63 67 77 2 22 3 50 38 76 74 69 48 27 19 88 73 54 46 91 52 66 92 56 72 47 16 85 79 68 20 11 12 > 40 1 -0.18 10 -0.56 11 0.37 12 0.37 13 0.37 14 0.37 15 0.41 16 0.55 18 0.31 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.47 23 0.39 24 0.08 25 -0.14 26 0.62 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.18 4 -0.84 42 0.15 43 0.4 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.79 53 0.15 54 0.15 6 -0.62 7 -0.7 8 -0.51 9 -0.62 > 8.2 > 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 8 donor 3 4 6 15 cation 3 6 9 22 cation 4 5 7 8 16 cation 6 17 18 19 20 21 24 rings 6 25 27 28 30 31 33 rings 6 4 5 11 12 13 14 rings 6 6 9 15 17 18 22 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00959B0400000004 > 151.8446 > 55.985 > 10076449 9 18343028783261589694 10669705 251 18340773749264768871 11408170 132 15502640630057723207 11409948 41 15430303691463018978 11963148 33 17968083231942105043 12342043 65 18342740693508034317 12778500 126 11527948925113846382 13533116 47 17489871544281819474 13673619 4 18409731768320254209 13692115 27 17967532424657118725 13782708 43 18411412895707721539 14068700 675 17313098670913245765 14117953 113 18187071885578929823 14294032 229 17605831414037338061 14556957 393 15864072027609616775 14767858 380 16443067196737435585 15183329 4 13768196204269512203 15328829 1 16081376266864801330 15350500 55 8069731989395821734 15352257 5 18201721751635371927 15392192 104 18055634164542903403 15510800 12 18334864965508588643 15776043 110 16558477391660477562 16991971 28 17822578317371890835 16992779 147 16557328552449320584 18608769 82 18341895199321248862 19246450 95 15481554070946851177 21315759 148 18201996599540666529 21781055 127 12966864463318989632 21792965 106 11958638624762470507 22033318 11 15841010904851433259 22149856 69 18202571674039052257 2303208 19 18341888572033431249 23081809 10 16153702090469070873 23522609 53 16443919232703603317 249057 25 15864342498579849332 25269216 80 18040159495779887509 2747138 104 18335136518767388985 3178227 256 17418089906905226654 3383291 50 18335137657288066547 3388396 114 16226917530153698573 3663271 9 16486969652806039963 397638 26 13039193606548136559 404807 78 18187938300103989386 4330586 98 14779554525974893625 46194498 28 18410011040232021524 49967989 163 16950577566653173131 504579 68 16008751290403359755 5470011 282 14273451501353199139 58083652 198 16845562111657010033 58902169 19 14852432235059026501 6058803 2 16011258056619467672 6700243 42 17969791765135378397 6712543 237 17917713561255547919 70634741 139 13984958341785545841 86090 222 18342464720553852074 9831232 110 18341055133613909575 > 634.39 24.79 3.13 2.66 23.76 0.02 0.08 23.5 3.12 3.11 -2.03 -2.55 -1.07 6.69 > 1354.906 > 350.6 > 2 5 10 $$$$