60146258 -OEChem-04242410133D 54 57 0 0 0 0 0 0 0999 V2000 1.0399 0.9874 -0.8802 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 -0.7328 0.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0200 1.5203 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 2.7847 2.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -1.5106 1.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 0.9086 -1.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 1.9328 0.8811 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 -2.7798 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 1.4232 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 0.1403 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 1.8745 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 1.7326 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 2.2966 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 -0.2691 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 1.0626 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 1.3186 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 -1.9610 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7092 1.8871 -1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 0.6042 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 2.2148 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 0.1252 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 2.1531 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -2.0508 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -3.0706 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 1.3692 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 0.2785 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 2.3064 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 -3.8228 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -2.6050 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 -4.1092 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 -2.8915 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -3.6436 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9086 0.5260 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 2.3678 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 3.3003 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -1.2617 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -2.7867 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -2.0598 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 0.3206 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 2.5673 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 0.2864 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 -0.7296 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 2.9320 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9237 -0.4863 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1093 3.1634 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -3.1639 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -4.1912 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 -2.0155 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 -4.6941 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 -2.5274 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 -3.8649 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9193 0.8035 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6979 -0.4591 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9102 0.5093 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 25 1 0 0 0 0 3 33 1 0 0 0 0 4 20 2 0 0 0 0 5 23 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 39 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 21 26 1 0 0 0 0 21 42 1 0 0 0 0 22 27 2 0 0 0 0 22 43 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 60146258 > 1 > 1 151 100 94 192 154 68 21 59 172 198 181 179 135 178 152 155 140 148 96 137 82 222 187 150 195 143 65 132 13 88 207 41 202 42 190 214 157 73 221 205 166 93 201 174 71 197 224 191 39 14 215 77 127 211 188 33 175 97 173 216 119 106 209 58 99 183 55 210 170 85 81 218 139 165 169 53 103 213 177 89 84 141 180 208 167 128 110 75 134 176 109 193 83 142 52 144 87 122 126 206 220 17 162 43 36 25 153 149 11 189 219 56 74 161 118 108 116 164 200 64 163 129 196 217 158 66 16 182 92 226 15 168 32 95 54 105 90 72 147 204 114 203 31 138 120 102 185 76 125 62 115 67 34 136 107 61 78 40 38 48 171 47 7 117 194 199 223 121 104 23 130 70 146 184 113 63 156 30 86 112 91 186 44 145 225 160 131 37 28 27 12 159 124 2 50 212 26 51 19 123 60 24 101 98 35 57 9 45 20 111 3 22 133 80 79 4 49 18 29 46 69 5 6 8 10 > 49 1 -0.24 10 0.08 11 -0.18 12 0.12 13 -0.15 14 -0.15 15 0.1 16 0.64 17 0.34 18 -0.15 19 -0.15 2 -0.36 20 0.77 21 -0.15 22 -0.15 23 0.57 24 0.12 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 0.15 35 0.15 36 0.15 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.55 7 -0.66 8 -0.55 9 0.03 > 9.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 5 1 7 12 16 20 rings 6 15 21 22 25 26 27 rings 6 24 28 29 30 31 32 rings 6 9 10 13 14 18 19 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 9 > 0395C25200000001 > 113.5956 > 55.864 > 1100329 8 18338506457329441226 11578080 2 17772728693124188954 11991303 11 18187362177500974599 12788726 201 17987803994966417792 1361 2 18113623382760584852 13692114 37 18199730583907659119 13782708 43 14332544800874652293 14114211 68 18187942638004659814 14747281 78 16736057222083740253 14790565 3 18339080380760656301 14840074 17 17967532363498643053 15297060 5 18201994417987593074 15968369 153 17984966349055768303 17138139 8 18272357702844559428 17852330 162 18119553127248868132 19319366 153 17894904097014138522 21304303 94 18341903948628073190 21344244 181 18059585650409258878 21792938 131 17701829778114941310 23516275 137 18193860166530397051 244849 19 17558824237879356984 27425 322 16732989764123502872 4058900 60 18264493880188424537 4073 2 18198335367665278680 437795 51 18411427189664792183 5171179 24 17769933798700545680 5265222 85 18263935499499925420 > 644.55 14.92 4.9 1.53 9.7 5.54 0.27 -10.02 -5.79 2.19 0.39 -1.26 -0.35 -1 > 1389.316 > 354.3 > 2 5 10 $$$$