73981419 -OEChem-04192403403D 49 53 0 1 0 0 0 0 0999 V2000 -4.3173 -3.4295 -0.4745 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 1.8039 -2.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 0.8508 0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 -0.0209 -0.6656 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 1.0360 0.5275 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -0.3527 -0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -0.8785 0.2341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5375 -0.0354 1.2410 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6071 -1.8321 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 -0.9396 2.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 -2.7013 0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3135 -1.8682 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 1.5987 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 1.1653 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 -0.5415 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 1.6938 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5396 2.6167 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 0.0608 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6023 2.6707 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -1.3015 -1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 0.0607 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -1.4676 -1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -0.5618 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 0.9418 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 -0.3217 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 1.1900 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3934 0.5629 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 -1.4820 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 0.4953 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 -1.2738 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 -2.4777 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 -0.3506 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 -1.5550 2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 -3.4103 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0582 -1.2932 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 -2.5338 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -1.6331 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -0.2226 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9405 1.4311 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 3.2587 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4365 3.3581 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 -0.9043 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -2.2558 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1211 -1.1506 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 -2.5046 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 1.4436 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1377 -0.8079 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3802 1.8770 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3755 0.7683 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 73981419 > 0.8 > 1 85 145 149 151 141 139 26 61 78 25 133 116 137 10 140 11 132 55 75 147 54 113 20 107 124 150 39 96 59 108 76 15 131 103 53 154 33 44 110 60 45 29 77 117 56 65 120 143 152 88 69 112 89 126 91 90 86 111 115 128 129 24 52 121 109 50 48 28 95 37 101 57 146 51 119 47 135 43 105 6 118 41 123 102 99 70 74 130 49 21 104 42 148 122 30 98 7 97 72 93 18 8 22 83 92 19 9 31 114 142 155 5 81 64 138 36 34 153 100 3 71 4 134 16 38 94 73 23 87 66 14 58 125 35 80 106 84 40 136 2 68 63 127 32 13 12 62 27 144 79 46 17 82 67 > 31 1 -0.34 11 0.34 13 -0.24 14 0.71 15 0.36 16 -0.3 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 0.3 21 0.12 22 0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 39 0.15 4 -0.66 40 0.15 41 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.05 6 -0.48 7 0.3 8 0.26 > 4.6 > 8 1 2 acceptor 1 3 acceptor 1 5 cation 5 5 13 16 17 19 rings 5 6 20 21 22 23 rings 6 21 23 24 25 26 27 rings 6 4 5 7 8 13 14 rings 6 7 8 9 10 11 12 rings > 27 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0468DDEB00000001 > 66.4084 > 40.849 > 10 15 18411979178904034856 10319926 262 18337103480850926298 10369192 42 17914897780559374188 11089746 13 14836114456485447978 11315181 36 18040430023211949468 11370993 144 18059021574878538426 11405975 8 18340484474584308802 11545043 162 18411982460142809442 12035758 1 18337128778335088993 12236239 1 15647347307311270804 12403259 118 18409443722191247900 12403259 415 18202005439100001382 12616971 3 15719400507977125204 12633257 1 17822013086173773964 13004483 165 18194683907187765439 13540713 5 17823720713852648061 13583140 156 17632573872600346632 13675066 3 18343868814213383078 13782708 43 18412549812718056838 13947920 75 18260537927809328123 14068700 675 18043245941506014535 15183329 4 13830136079587760860 15348495 7 18411979161745128232 17349148 13 16008750204293514202 17844677 252 18410014368715449264 1813 80 18042132105476231502 19377110 9 17167868590884156292 20554085 129 17897996942283688733 21033648 29 18192432974551785853 21424621 283 18124881145131942753 22122407 14 16773801367929963625 23559900 14 18265626381523220838 25147074 1 17677065631998486604 2838139 119 17200515101005364801 312423 11 17604440703119633028 32027 91 17914625947536492542 3383291 50 18261117400703008483 3459 110 18130787914193682298 4015057 19 17774990272288574553 4073 2 18413387623202698430 484985 159 16588032346499607291 5080951 261 18042942385569471031 508706 21 18409168830951145474 5104073 3 18342730802799842794 5364581 5 18337106895023437712 5924683 9 18408320016696084883 602551 16 18113905970233610050 6034566 193 15626222454947332164 9995097 60 18202566172586514730 > 521.69 14.22 2.77 1.72 17.57 0.7 -0.15 -0.65 -4.43 -5.53 0.44 0.37 -0.13 2.5 > 1152.549 > 281.2 > 2 5 10 $$$$