18893761 -OEChem-04192417503D 53 55 0 1 0 0 0 0 0999 V2000 -4.6661 -0.1815 2.3094 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 -1.1290 -1.3479 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 -3.7480 -1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -1.6636 2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 2.1529 1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 1.7591 -2.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 2.1122 -1.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 -0.4240 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 2.1186 2.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 -2.7711 0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 -1.4764 -0.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 2.1451 0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 -2.5107 -0.2249 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4160 -2.0485 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 -3.1097 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 -2.1052 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -3.1029 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 -0.5568 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 0.7372 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 1.1116 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 1.7196 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.1935 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7455 -1.0761 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 1.4921 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 1.3110 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 3.1230 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5825 1.0281 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 2.4009 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 0.6659 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 0.2015 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 0.3824 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9847 3.0871 -2.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 -1.8384 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -3.2720 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 -2.7588 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.0465 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 -4.1893 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -2.7414 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -2.6545 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 2.1151 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9824 0.4635 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 -1.8290 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 3.7186 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 3.8164 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 2.4489 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 1.1355 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 0.5253 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 3.1705 -3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 3.8109 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 3.3110 -3.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 -2.1018 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 -2.3357 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5037 -2.1847 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 6 25 1 0 0 0 0 6 32 1 0 0 0 0 7 21 2 0 0 0 0 8 30 1 0 0 0 0 8 33 1 0 0 0 0 9 28 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 23 2 0 0 0 0 12 24 1 0 0 0 0 12 28 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 31 2 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 18893761 > 1.4 > 1 7 37 30 77 3 128 85 66 65 45 60 104 48 15 103 130 44 47 111 76 2 41 17 93 112 39 8 91 81 92 55 127 67 126 69 51 115 89 74 94 29 13 117 68 132 64 27 99 18 116 147 52 123 79 6 145 88 137 72 62 140 20 98 10 105 83 32 135 26 108 90 57 102 23 82 101 73 142 9 49 53 139 40 110 25 97 138 87 113 133 143 100 43 4 96 5 141 109 11 118 12 107 16 21 19 144 36 84 28 131 42 146 46 70 121 95 120 14 86 54 24 63 122 50 34 124 33 125 129 80 114 59 78 31 61 38 58 71 75 106 134 119 56 136 35 22 > 39 1 -0.18 10 -0.42 11 -0.62 12 -0.55 13 0.29 14 0.06 15 0.57 16 0.57 17 0.3 18 0.41 19 0.09 2 -0.33 20 -0.15 21 0.63 22 -0.15 23 0.16 24 0.12 25 0.08 26 0.34 27 -0.15 28 0.57 29 -0.15 3 -0.57 30 0.08 31 0.18 32 0.28 33 0.28 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.37 46 0.15 47 0.15 5 -0.43 6 -0.36 7 -0.57 8 -0.36 9 -0.57 > 10.6 > 11 1 11 acceptor 1 12 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 10 13 14 15 16 rings 6 11 18 19 20 22 23 rings 6 24 25 27 29 30 31 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 01204BC100000001 > 105.1325 > 55.828 > 108634 29 18341059553610101630 11578080 2 16843021286382633922 12156800 1 17832658618125698850 12422481 6 17974879416592537515 12597179 24 17698138975458240344 13402501 40 18410855485950843166 14040221 97 18049154768829306564 15324884 4 17897432016608303337 15975801 100 17896019027769243996 17492 54 18336256890888018387 19930381 70 18200601297794247447 20028762 73 18060138713448288974 20764821 26 18127132089871732032 22393880 68 17898849046187253390 238 59 18048000100576465525 3383291 50 18341609258227799394 35225 105 17617049970959734084 3524813 1 18333735710271574390 392239 28 18272380753965763627 463206 1 18343588459933194377 469060 322 17605585256095855171 484989 97 18266181819188899075 508706 21 18187079559572248391 6287921 2 17770791104085052699 6669772 16 18268130132739994752 > 628.82 10.71 4.23 2.16 3.48 1.27 -0.03 0.98 0.82 -0.12 0.54 -1.96 -1.03 1.18 > 1320.026 > 358.3 > 2 5 10 $$$$