55593384 -OEChem-04252406103D 48 50 0 0 0 0 0 0 0999 V2000 2.2074 2.6308 -1.3290 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 1.6373 1.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3889 0.2400 -0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 -1.5192 0.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 0.4951 1.1751 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 0.4112 -0.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 0.6370 -0.4628 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 -0.1548 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 0.7761 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 0.5649 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 0.9900 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -1.5412 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 0.6579 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 -2.2079 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5752 -0.1019 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4882 -1.4882 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2915 -0.3157 3.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 2.0504 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 1.2025 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5084 -3.6900 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 2.4397 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 1.0624 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 -0.5944 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6055 -0.7750 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3793 -1.8211 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7244 -1.4234 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6767 -0.1625 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 1.7346 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7347 0.8752 2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 -2.1033 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 1.0614 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 -0.4316 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2720 0.4431 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 -1.9958 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 -1.2800 3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 -0.4335 3.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6883 -0.0759 4.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5486 2.4655 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 2.5297 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 2.3308 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -3.9529 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2813 -4.1604 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 -4.1165 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 3.2170 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 1.3076 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0237 -2.7553 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6170 -1.9851 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4300 0.5442 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 11 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 19 1 0 0 0 0 6 22 2 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 45 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 55593384 > 1.2 > 2 30 149 45 136 42 57 88 10 113 153 69 62 124 117 85 48 67 115 78 96 73 50 118 95 40 123 43 127 36 102 37 133 151 159 39 84 44 173 164 148 65 52 32 163 109 16 114 168 46 156 101 145 25 66 134 167 82 91 140 161 23 21 49 166 143 119 107 121 60 128 26 80 61 146 108 76 155 158 83 169 33 17 157 172 38 174 74 137 47 41 99 5 154 7 71 132 160 87 122 27 89 105 97 135 106 3 103 19 170 142 54 70 18 131 150 64 55 162 51 35 81 4 125 79 129 110 63 24 126 13 75 138 141 77 111 34 86 171 94 100 68 104 53 56 14 12 98 144 58 93 9 152 20 165 15 147 92 6 120 8 59 139 31 11 28 130 72 22 29 116 1 90 112 > 34 1 -0.08 10 -0.14 11 0.57 12 -0.15 13 0.24 14 -0.14 15 -0.15 16 -0.15 18 0.14 19 0.05 2 -0.57 20 0.14 21 -0.11 22 0.44 23 0.71 24 0.05 25 -0.15 26 -0.15 27 -0.01 3 -0.28 30 0.15 33 0.15 34 0.15 4 -0.57 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.12 9 0.3 > 8 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 19 21 22 rings 5 3 24 25 26 27 rings 6 8 10 12 14 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035049A800000002 > 69.6077 > 35.522 > 10 15 15267052654240067898 10369192 42 9007051392044746624 10622 236 18124583430356274719 11135926 11 16081365207660942816 11315181 36 17775283863568045265 11621639 179 17242990386590457037 11621639 183 15840727175048060160 12166972 35 18340764939716619349 12342043 65 16300951019707054993 12596602 18 18060414742374293296 12760667 363 18113620045549597836 13782708 43 16773251578536585028 14068700 675 18410849958702966656 14211702 104 18131077043024297814 14251752 14 13695582239893928824 1454969 45 18334297570432093446 15183329 4 14923941237213870100 15188451 53 17988920089177619038 15361156 5 17748831821127048444 15728490 51 18342735269818752150 17492 89 18045783648607649407 17857418 61 18409167705927657222 17913733 40 13254803434303074372 18222031 100 18260824904539236480 20028762 73 18412823595424151894 21304303 282 17487627312876302025 21424621 283 9367342648527569294 22393880 68 16371009666902659881 23389318 12 18261394486391285062 23522609 53 18192179082282519676 23559900 14 18336821013140937441 249057 3 18335416847183432757 25025965 108 17971170570852391010 312425 54 17488757666104735874 314194 84 18260275153009493456 397830 11 17559658698780488266 4015057 19 17677339431884852748 439807 62 18265895946751239903 445580 204 8430316849020209190 5104073 3 17631741589769822417 531348 171 18261109660712628197 559249 180 18410853253237723503 57527295 17 17023166220564719673 5969126 39 17968089781914411044 613672 6 17822017467398819706 6431902 208 18040723554183186706 6691757 9 17846224320065255041 > 526.95 19.5 2.83 1.98 33.39 0.8 -2.12 11.69 2.04 -1.81 1.28 -3.9 -0.04 -2.45 > 1109.61 > 299.9 > 2 5 10 $$$$