60160256 -OEChem-03292409563D 68 71 0 0 0 0 0 0 0999 V2000 2.4939 -0.8956 -1.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 1.4824 0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 4.0435 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3763 -0.0215 0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 4.2555 -1.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 -1.1755 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 0.4638 0.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -1.5085 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 -1.2554 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -0.8835 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -0.5123 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -0.4088 1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -2.9746 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -2.2017 2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 0.4419 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 -0.5086 3.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 0.5905 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -3.8373 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 -3.4741 -2.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 -2.3016 3.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -1.4550 4.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 1.8188 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4089 -0.0537 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 1.2918 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -5.1995 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 -4.8363 -2.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 2.7001 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3934 0.8278 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -5.6990 -1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1957 2.2047 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8779 1.0323 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 2.3751 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 3.1989 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 1.8560 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2699 2.9393 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 4.4811 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4941 -1.2645 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 4.4637 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.9310 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 -1.1974 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 -1.4363 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -0.0486 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 -2.8843 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 0.1466 3.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 -3.4608 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 -2.8157 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 -3.0415 4.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -1.5328 5.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 2.1484 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5738 -1.1243 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 -0.3122 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 -5.8712 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -5.2250 -3.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 0.4420 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 -6.7596 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 2.8864 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 2.5788 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8279 1.6604 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9610 3.5774 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 4.1768 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 4.1605 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 5.5760 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8645 -2.0131 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -1.5941 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2087 -1.1775 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 5.3470 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 3.6286 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 4.6921 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 17 2 0 0 0 0 3 27 1 0 0 0 0 3 36 1 0 0 0 0 4 31 1 0 0 0 0 4 37 1 0 0 0 0 5 33 1 0 0 0 0 5 38 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 24 1 0 0 0 0 7 51 1 0 0 0 0 8 13 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 19 26 2 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 50 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > 60160256 > 1.4 > 1 61 138 46 38 98 79 67 137 86 148 29 173 100 151 87 163 149 13 123 113 119 55 142 132 103 14 102 115 168 47 54 116 121 105 131 133 64 28 49 3 118 104 65 170 77 134 99 39 110 145 21 25 126 52 93 82 60 128 63 68 109 83 36 161 143 16 141 32 18 50 88 70 156 108 59 124 15 159 112 81 127 120 80 24 136 171 117 155 85 167 56 106 53 150 84 51 57 40 44 75 169 146 48 95 66 147 154 27 158 35 7 162 73 96 37 91 30 11 5 2 45 90 140 41 129 31 69 153 139 22 94 6 122 144 76 78 71 135 166 165 62 152 12 72 107 101 92 20 58 8 74 89 157 172 33 34 26 10 9 19 4 130 17 43 114 23 164 97 125 111 42 160 > 55 1 -0.57 10 0.57 11 0.2 12 0.09 13 -0.14 14 -0.15 15 -0.14 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.28 37 0.28 38 0.28 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 7 -0.55 8 0.44 9 0.12 > 12 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 13 18 19 25 26 29 rings 6 15 22 23 27 28 30 rings 6 24 31 32 33 34 35 rings 6 9 12 14 16 20 21 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0395F90000000001 > 165.2945 > 50.75 > 11045515 52 17551231105183370726 11582403 64 18260830367220783010 11991303 11 18272652397831393182 13726171 33 18338522941835923361 13911987 19 18202570570211299393 14068700 686 18336266735153995493 14739800 52 17823125727632806809 15276724 80 17982736573438601830 15361156 5 17899986220964237164 15790856 291 18261401069937988814 15878777 1 15219552784925464394 15968369 153 17685505633841264176 17980427 26 17532075134262877610 23559900 14 17475508383860740247 376196 1 18189055313221550560 4046055 25 17335619095242546350 44249763 50 18199463458590790232 44802255 64 18340220669303982222 469060 322 17475517656494561792 50677037 204 17979623860436654837 5223283 242 17116073587254773541 550186 7 18187661226972371451 5951187 136 17612867098416326949 6677587 24 17975945727785369045 > 742.71 12.08 7.61 2.99 4.29 4.37 -2.87 -17 3.32 -1.24 6.84 -0.59 3.09 1.65 > 1604.264 > 405.7 > 2 5 10 $$$$