57756978 -OEChem-05102403213D 54 57 0 1 0 0 0 0 0999 V2000 5.6586 -3.6205 0.5034 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 -4.7723 -0.5797 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 1.4440 0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 0.6623 -0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 3.5502 -1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2347 3.1225 0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 2.9458 0.1729 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 1.5870 -0.0634 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9336 1.2956 0.8715 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9016 3.0758 -0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9652 2.8008 0.6361 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8979 0.8126 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 0.8592 1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 3.3791 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 3.2832 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 -0.6734 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 -0.6392 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -0.8951 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 -1.3710 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 0.1581 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 -0.6910 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 -2.1755 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 -2.7571 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 -0.0602 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 -1.3827 -1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -2.3938 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6193 -3.4479 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7444 -1.3360 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 -2.7605 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 1.2085 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 1.0118 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 3.6211 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 3.3262 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 0.9396 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 1.1350 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 1.4001 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0569 1.0580 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 2.9678 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 4.4676 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9586 4.3717 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 2.8689 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -1.2070 -2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 -1.0750 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9398 -0.9969 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 -0.8414 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 1.9375 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 3.3576 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 4.0870 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 -3.0094 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 -3.3058 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6745 0.7587 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 -0.8547 -2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6637 -1.5060 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 -3.2982 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 57756978 > 1.2 > 2 45 51 5 93 41 16 3 44 56 12 32 106 22 30 10 97 75 37 15 49 65 79 59 118 80 110 117 77 92 4 36 119 52 123 116 70 126 102 61 88 78 83 35 114 60 113 17 63 129 127 31 47 11 104 38 28 146 39 50 82 46 112 85 76 122 6 20 27 18 96 34 68 67 98 26 90 7 87 141 136 137 101 69 13 19 86 72 100 64 84 54 138 53 58 147 74 89 103 125 121 29 62 40 105 108 144 14 91 124 95 73 23 109 148 33 81 48 21 1 107 24 132 140 94 111 66 133 120 139 9 130 71 134 42 55 142 128 57 8 25 135 115 43 131 143 99 145 > 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings > 29 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 03714D3200000002 > 70.3438 > 60.965 > 10254770 206 18046609136441593219 10462674 125 16336899612738510678 10483366 6 18268689673053749157 10928967 22 18123487221552307535 11014199 57 18339078293095385679 11136131 41 18190165967002282080 12174731 88 18118395147208216450 12559416 138 18199175364753466230 12633257 1 18271259265201265685 12655387 17 18337408123308882475 12977781 61 17839986897659390873 14114206 34 17022901207623252160 14279260 333 17462009765464371618 14428016 347 18270672203227754231 14429380 30 18263643025512909218 14844126 61 18337388232328469329 150020 26 16986349055911983567 152267 14 18411419505298250111 15274700 34 18340216280290302575 15320294 125 17608375640408060666 15927050 60 16538482484910412197 16110190 28 18340213985875692808 16728300 4 17535187744475168883 17492 89 18337392741775149827 19315092 285 17129011974159234883 20621476 51 18412824724414292881 20775530 9 18199757010350346773 21133410 52 17477473675059464428 21315759 227 17603874454483655194 21458453 9 17986082280607028256 21585480 29 18270664468513750762 229767 44 18197221338925924017 3383291 50 18339922598662809953 437795 96 17982451499401162390 5080951 261 17244404315451716948 5309563 4 17764594617939492189 56633871 153 18411425024948560211 6034566 193 9799426541698866275 6431902 208 18335978757432676962 6823239 73 17558022599070705580 > 553.8 13.02 5.72 1.46 10.48 0.19 -0.11 10.1 -4.28 -2.92 1.28 -0.99 0.31 -2.33 > 1192.693 > 305.1 > 2 5 10 $$$$