53334962 -OEChem-04262423013D 54 56 0 0 0 0 0 0 0999 V2000 6.9061 -2.1979 -3.1119 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9849 2.7384 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 -0.8485 -0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 -1.6634 0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5188 1.6621 1.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5888 -2.0730 -0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 -0.0371 1.2661 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 0.5215 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 1.1978 0.8629 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3912 -0.1278 0.8465 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 1.1741 0.5685 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 -0.8837 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1466 -0.3247 1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 -0.0935 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -2.3011 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 -0.4743 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 -0.4945 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 0.4320 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5515 -0.1348 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 1.5420 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 -0.7828 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5933 0.7604 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 -0.8877 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9698 1.4373 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 -1.0492 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6331 0.2224 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7315 0.7410 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 -1.0685 -1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8277 -0.1734 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 3.8168 -1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6312 2.5373 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8209 -3.1673 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 -1.2422 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 0.4976 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 -2.9022 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 -2.4044 2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 -2.7544 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 1.4392 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 0.3718 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 -1.6421 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5730 2.2544 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 -1.7773 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6891 0.1455 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5799 1.4043 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7202 -0.1782 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 3.6118 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5748 4.0879 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1134 4.6877 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5429 1.9870 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7680 3.1931 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4018 3.1845 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0196 -3.4487 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4536 -2.9750 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4954 -4.0275 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 22 1 0 0 0 0 5 31 1 0 0 0 0 6 23 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 38 1 0 0 0 0 9 11 2 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 53334962 > 1.2 > 9 108 92 84 89 78 80 33 23 88 127 121 95 131 116 114 41 56 34 36 45 106 82 94 43 71 81 125 123 83 67 27 111 55 53 14 61 96 39 93 128 63 130 48 37 19 77 30 51 113 109 8 132 2 49 40 21 35 90 50 117 69 66 126 99 75 12 25 122 72 1 120 44 7 74 101 129 110 87 97 76 20 65 124 3 32 52 42 28 18 100 118 15 62 64 59 91 119 68 107 105 102 54 79 103 5 57 26 6 85 98 58 46 104 73 13 70 112 17 16 29 38 133 24 47 31 22 10 60 11 115 4 86 > 40 1 -0.18 10 -0.55 11 -0.23 12 -0.33 13 0.32 14 0.14 15 0.18 16 0.57 17 0.72 18 0.12 19 0.12 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.57 30 0.28 31 0.28 32 0.28 38 0.37 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.36 7 0.31 8 -0.55 9 -0.42 > 10 > 10 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 7 9 11 12 14 rings 6 18 20 21 23 24 26 rings 6 19 22 25 27 28 29 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032DD3B200000009 > 111.3973 > 50.749 > 10 15 11819282156631972574 10299344 5 14836406942951268010 10454371 7 18337111168399742141 10669705 176 18261391126746196759 10951579 204 18261681363889280468 11007060 377 18259707817683421779 11135926 11 16630527315166254095 11456790 92 12973878230981626076 11973863 73 14979688645579655311 12082328 90 18409444774400044511 12440610 7 18040726848529455362 12758862 56 12391506512694201759 13627175 4 15267074593085965238 13782708 43 15338827630154254074 14294032 229 17240759532751856268 14347424 109 12685088203580063860 14856354 85 18260832635855292591 150020 25 18343304751757956908 15131766 46 13552622737745730870 15183329 4 17167865266067662492 15461852 350 18187650232140884651 15554971 5 17313374613175208096 1577012 14 17749104461756515611 16994733 274 17458340793392601537 20105231 36 18412267255515160739 21150785 3 18113616807128179091 21585481 151 10663820793366798404 22224240 67 11818996292209319865 22956985 138 13827919382684568964 23081809 10 17603858966952742499 23522609 53 17459755817781577553 23576562 1 17823427174043420079 4073 2 17530965744721770611 4169191 19 15502383313538718711 445580 37 18260831467022346453 44880568 143 18411705356984662700 5219985 9 14548738404288201794 5470011 282 17775286066933779772 5937810 71 18271808974014126681 9953998 17 8934999266069495671 > 606.16 29.62 2.89 1.86 8.77 1.07 -0.79 2.74 -13.4 -4.28 -0.61 3.82 -0.5 5.86 > 1285.036 > 340.1 > 2 5 10 $$$$