60160221 -OEChem-04182403563D 83 88 0 1 0 0 0 0 0999 V2000 0.3778 -3.3238 1.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 -1.3658 -0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 2.9389 2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -0.6119 -0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 1.6372 2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 0.7673 1.6066 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 2.4810 -0.1602 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -1.0443 1.3695 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5338 -3.6255 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7582 -3.0192 1.2248 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4930 -2.5280 1.8271 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0684 -0.5945 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -0.1454 2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1488 -3.0402 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -5.1123 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 1.3429 1.9849 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0303 -1.5408 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -4.0586 -2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 -5.3950 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 1.7483 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 -0.9721 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 -3.1389 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 1.8799 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 1.2107 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 1.6402 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 1.9735 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 1.8170 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 -1.3459 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 1.8628 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 2.2252 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3381 2.6767 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 2.2641 -2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5327 1.5976 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 2.4446 -2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1039 2.4020 -1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8567 1.7781 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0436 1.4615 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1418 2.1795 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 1.3174 -2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4905 0.4765 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9079 0.1883 -2.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1460 -0.6526 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3547 -0.7967 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -3.4825 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -3.5052 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 -2.6203 2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 -0.3384 3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 -0.3893 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 -2.9702 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -2.0467 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -5.7315 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 -5.3484 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 1.8647 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 -1.3162 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 -3.7771 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -4.1125 -3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -6.1563 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 -5.7691 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 -3.4784 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 -2.5063 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 -4.0624 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 1.3222 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 2.9044 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 0.4714 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 2.0926 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -0.3281 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -2.0267 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 -1.6850 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 1.7615 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 2.7123 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5173 3.5396 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7247 2.9409 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 2.4405 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 1.2967 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 2.7593 -3.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 2.7155 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 1.6081 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1726 2.3205 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 2.0768 -2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3372 0.5761 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0697 0.0757 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4941 -1.4196 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8649 -1.6760 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 26 2 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 26 1 0 0 0 0 7 31 1 0 0 0 0 7 70 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 44 1 0 0 0 0 10 17 1 0 0 0 0 10 45 1 0 0 0 0 11 22 1 0 0 0 0 11 46 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 18 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 19 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 26 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 27 30 1 0 0 0 0 27 33 2 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 32 1 0 0 0 0 29 69 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 31 37 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 2 0 0 0 0 32 73 1 0 0 0 0 33 36 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 35 38 1 0 0 0 0 35 76 1 0 0 0 0 36 38 2 0 0 0 0 36 77 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 78 1 0 0 0 0 39 41 1 0 0 0 0 39 79 1 0 0 0 0 40 42 2 0 0 0 0 40 80 1 0 0 0 0 41 43 2 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 43 83 1 0 0 0 0 M END > 60160221 > 1.2 > 22 73 52 181 24 144 1 202 148 154 116 6 174 212 213 219 67 85 94 45 214 143 31 53 136 70 115 34 49 111 211 103 110 189 221 105 203 224 61 209 65 71 7 25 222 100 41 99 208 83 142 51 170 141 28 182 14 217 131 69 133 107 21 74 16 125 122 186 147 59 171 120 153 210 92 30 172 151 64 55 179 169 95 76 198 57 201 128 23 225 118 46 199 40 109 35 82 87 62 157 18 3 193 160 108 216 123 138 130 91 168 140 206 33 176 149 134 36 137 86 89 112 155 10 195 113 215 13 81 50 156 106 32 12 97 161 8 226 9 93 96 145 114 166 152 218 78 58 37 60 162 20 63 184 42 158 119 2 139 129 56 200 80 48 15 164 163 75 188 88 175 124 135 54 187 159 72 183 121 27 207 223 4 47 178 90 177 194 185 29 205 127 43 191 204 165 192 38 68 150 104 5 77 98 190 66 17 101 220 197 102 44 79 26 180 11 146 84 196 19 167 173 126 117 132 39 > 48 1 -0.56 10 0.42 11 0.28 12 -0.03 16 0.06 17 -0.29 2 -0.43 20 0.57 21 0.66 23 0.06 24 0.44 25 -0.14 26 0.57 28 0.28 29 -0.15 3 -0.57 31 0.44 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 54 0.15 6 -0.47 69 0.15 7 -0.73 70 0.37 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 0.2 80 0.15 81 0.15 82 0.15 83 0.15 > 12.2 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 9 14 15 18 19 rings 6 1 8 10 11 12 17 rings 6 25 27 29 30 32 34 rings 6 27 30 33 35 36 38 rings 6 37 39 40 41 42 43 rings 6 6 8 12 13 16 20 rings > 43 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F8DD00000016 > 129.4161 > 55.873 > 10190206 1 18201727274942404089 10673678 19 18334008419214947607 11513181 2 18191308173897998069 11763715 3 17058089879206184258 12156800 1 15696842910463447780 12522641 126 18270672078594964871 12660671 118 17896026660269202498 14068700 675 17766559045274835474 15064981 113 18194704750721959148 15082195 135 18270684155985101750 15439362 3 18120955918563928864 15705408 1 17974020452849741060 20775438 99 18338516343969915431 3103668 31 17978510067974612675 354706 109 18342168987250478930 4017518 198 18340501015226345110 4112364 45 11603118132499870221 4394409 98 18338520867107950804 57527295 17 17775013349358696833 6669772 16 18339377274543060450 > 845.61 16.26 5.87 2.68 17.71 8.99 -0.39 -13.64 -11.64 -7.21 -1.72 0.5 -0.17 -0.51 > 1848.576 > 454.2 > 2 5 10 $$$$