51747595 -OEChem-05092410333D 75 78 0 1 0 0 0 0 0999 V2000 -1.4713 -2.1236 1.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -1.3108 -2.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 2.2339 2.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7495 -0.1844 0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 -1.9794 -0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -0.4693 -0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 -2.8850 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 -2.1434 1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1085 -3.6372 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0596 -1.2461 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1981 -2.7375 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9809 -2.0194 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -0.6549 -0.5487 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0211 -1.6723 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 0.6489 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 0.1048 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 1.4661 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -0.8298 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 1.0313 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 -0.5991 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 2.6656 -1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 1.6058 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 2.2309 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 3.0482 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 1.0769 -2.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -1.0238 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 2.5245 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 -0.8000 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 4.3310 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 3.7990 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 3.5682 2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 0.4174 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 -1.8104 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8733 0.6241 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8541 -1.6038 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5027 -0.3865 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3343 -1.2599 1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 -3.6205 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 -1.5411 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 -2.8807 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5864 -4.4620 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 -4.0871 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6027 -0.4126 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6487 -0.8067 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8853 -3.3424 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -1.9993 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5556 -2.7537 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7053 -1.3336 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -1.5191 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -1.1281 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 -0.2075 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 -0.2297 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 0.4381 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -1.1872 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 0.4589 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 3.3077 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1463 2.5209 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 1.8046 -3.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 1.0466 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 0.1126 -3.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -2.0818 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -0.4700 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 2.3147 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 4.2806 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6689 4.5601 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 5.1514 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 4.7647 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 4.2114 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1141 1.2129 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 -2.7620 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3734 1.5746 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2842 -2.4304 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4876 -2.1412 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3240 -0.9264 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7588 -1.4913 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 2 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 49 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 19 23 2 0 0 0 0 19 53 1 0 0 0 0 20 26 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 2 0 0 0 0 21 56 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 29 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 33 35 2 0 0 0 0 33 70 1 0 0 0 0 34 36 2 0 0 0 0 34 71 1 0 0 0 0 35 36 1 0 0 0 0 35 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 M END > 51747595 > 1.2 > 1 133 140 46 41 55 56 136 47 84 156 125 83 117 134 22 161 64 73 104 157 58 120 8 127 144 123 92 5 132 38 128 86 42 52 146 116 72 33 121 2 118 102 147 95 138 126 18 7 85 93 89 17 68 142 113 10 100 143 141 67 48 66 31 148 159 90 149 119 50 15 109 112 34 87 96 139 21 13 137 54 81 49 40 57 32 88 39 94 59 36 37 130 30 155 115 80 101 63 154 70 11 3 124 110 23 65 79 43 27 76 98 103 108 29 91 51 160 145 77 135 74 16 106 60 61 105 131 44 9 153 151 150 152 6 107 53 24 35 114 45 28 12 82 19 20 71 69 99 129 122 4 75 78 111 97 158 14 26 25 62 > 43 1 -0.57 13 0.5 14 0.57 15 -0.14 16 0.48 17 -0.14 18 0.57 19 -0.15 2 -0.57 20 0.06 21 -0.15 22 -0.04 23 -0.15 24 -0.14 25 0.14 26 0.14 27 -0.15 28 -0.14 29 0.14 3 -0.28 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.28 4 -0.36 49 0.37 5 -0.73 53 0.15 56 0.15 57 0.15 6 -0.66 63 0.15 67 0.15 68 0.15 69 0.15 7 0.3 70 0.15 71 0.15 72 0.15 > 13.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 3 22 27 30 31 rings 6 15 17 19 21 23 24 rings 6 28 32 33 34 35 36 rings 6 7 8 9 10 11 12 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03159B0B00000001 > 93.5266 > 45.674 > 10165383 225 18116711812328832797 10290309 65 18129952174052336430 11297750 10 18339635763256229713 12107698 1 18410577326952700430 12539745 222 18259982661310033702 12857493 111 18340767130646150317 13383668 251 17701521029995530898 14068700 675 18189054351449849127 15849732 13 14764358141001896195 21639891 77 18411136926847838681 23559900 14 17971193875038196783 249057 25 17749118798531521094 5080951 261 18114169814285357191 5171179 24 18271802492976373089 5219985 9 18342460382625658266 5969126 39 18409728491334022039 6698420 124 17911248213086519145 > 728 19.79 4.72 1.91 44.47 3.18 -0.3 -16.1 3.77 -9.03 0.84 -0.48 0.83 1.11 > 1548.141 > 404.9 > 2 5 10 $$$$