54703796 -OEChem-05092423033D 59 62 0 1 0 0 0 0 0999 V2000 0.7810 -4.1682 -2.3842 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 0.8659 -2.1816 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 0.2443 1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7330 1.4108 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 0.1446 0.1409 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0275 1.3149 0.5463 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 1.4454 0.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 -0.3112 0.6042 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5773 1.5853 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -0.6040 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 2.0642 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 -0.1259 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 0.4812 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 1.7701 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 -1.7984 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 0.7065 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 0.9880 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 3.2452 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 -2.3096 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 -2.6555 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 1.9506 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 1.7358 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 1.6867 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 -3.6776 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -4.0235 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 2.7339 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 -4.5347 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 0.7916 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7493 -0.5749 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0660 -0.8104 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6228 0.4290 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 -0.1310 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 2.2149 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 1.8121 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 -0.4995 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 -1.6740 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 1.9697 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 3.1302 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -0.6783 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -0.3690 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1185 1.2086 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 1.5895 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 3.8927 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 3.4884 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 3.5031 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 -1.6738 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 -2.2733 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 2.1260 -2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 2.7444 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 1.4922 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 -4.6909 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2507 2.0981 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1414 3.1574 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6287 3.5836 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -5.5998 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 1.3198 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 -1.3111 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5486 -1.7640 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5890 0.7645 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 56 1 0 0 0 0 3 16 2 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 54703796 > 1 > 1 44 32 106 115 59 99 118 98 83 86 37 119 104 102 73 82 33 107 62 101 110 92 95 122 108 50 40 74 111 123 87 103 120 24 69 113 116 35 20 58 112 96 94 114 85 30 45 29 124 91 76 63 77 121 93 26 49 61 55 31 56 117 78 84 39 67 52 80 109 90 68 72 54 57 46 70 21 105 79 64 65 75 71 60 41 81 18 66 47 22 51 89 23 42 88 11 28 97 17 13 27 48 100 7 34 43 4 14 19 12 53 38 25 3 16 15 6 10 36 2 5 8 9 > 39 1 -0.19 10 0.27 11 0.27 12 0.27 13 -0.12 14 0.27 15 -0.14 16 0.62 17 0.08 19 -0.15 2 -0.53 20 -0.15 21 -0.03 22 -0.15 23 0.48 24 0.19 25 -0.15 26 0.14 27 -0.15 28 -0.04 29 -0.15 3 -0.57 30 -0.15 31 -0.01 4 -0.28 46 0.15 47 0.15 48 0.15 5 -0.81 51 0.15 55 0.15 56 0.45 57 0.15 58 0.15 59 0.15 6 -0.81 7 -0.47 8 0.55 9 0.27 > 7.2 > 9 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 5 4 28 29 30 31 rings 6 15 19 20 24 25 27 rings 6 5 6 9 10 11 12 rings 6 7 13 16 17 21 22 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0342B6B400000001 > 72.133 > 45.674 > 10074138 170 18045768251033693506 10165383 225 18408886274217838824 10906281 52 17604452729181366897 11112662 9 18341332270700024822 11115154 58 17190921165788360831 11421498 54 17632015239083900841 11488393 25 18196086638668755366 11578080 2 18192148192682437065 11828422 8 13120011074023174143 11991303 11 18338801246841595046 13134695 92 7997673308092604618 13583140 156 18129650899592687101 13726171 33 16199326295293390833 14068700 686 18336827498721026005 1454969 45 18335979861218030029 14840074 17 18187643639254874093 14863182 85 18261971686202357247 14955137 171 17903339422154294674 15183329 4 10952058840055943525 15775530 1 17610052369949899468 16114785 44 18123464153752868546 17809404 112 17458633272755649835 18365409 1 18196370549240011615 19315958 150 18340211770543168689 20028762 73 18412263969147228407 20197701 30 18411420643633635754 21033648 29 18337939173944500600 21344244 181 17774455935887203974 21365058 27 18131074865232993143 21583282 1 17025167473324816916 22079108 93 18272364313058132816 22224240 67 18410009970278632441 2260408 40 18120406218863801417 22956985 138 17825664448473636202 23559900 14 17903346009931772347 25019877 29 18341617057170062548 25222932 49 17774994735703496399 255183 313 18263910181289979920 350125 39 18336543914888732896 4258327 124 17970920088259168356 4403749 210 18263072378751421761 4461854 278 18196388124568505211 59755656 215 18335425612499312475 59755656 520 18342453790104092364 6086070 43 10231196945765625243 6442390 28 18409167723002063682 6669772 16 18272655636790368942 7399639 24 18261106327274869333 > 598.14 12.78 4.85 1.58 2.29 6.67 -0.65 -12.11 3.15 -3.21 -1.32 0.38 0.46 0.9 > 1287.972 > 330.3 > 2 5 10 $$$$