68884765 -OEChem-03292408223D 69 72 0 0 0 0 0 0 0999 V2000 -4.2320 -1.8603 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 2.8731 1.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4907 -0.8203 -1.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 -1.6710 0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 -0.8297 1.4353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2809 -0.0946 -1.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.9860 1.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5097 0.3382 0.9656 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 1.5038 -2.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -1.8451 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -1.6800 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 -0.5396 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 -3.0609 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 -0.4548 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -2.9882 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -1.9238 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -0.8808 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 -0.8715 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 0.6567 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0367 -0.2219 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3226 0.6417 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 -0.2644 2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 0.6879 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4824 1.4359 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 0.5223 2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 1.3736 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3619 1.0216 -3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 2.8527 -2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3291 1.9490 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5170 -0.2427 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7816 0.0877 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5938 2.2795 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3200 1.3488 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7801 3.7534 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8806 -2.0905 -1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 -1.8510 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 -1.6528 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 0.3283 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -0.4567 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 -3.1365 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -3.9800 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -0.3680 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 0.4713 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -3.8474 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 -3.0820 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -1.8825 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -2.8651 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -2.2370 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 0.0214 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 1.0590 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 -0.9224 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 2.1087 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7802 0.4674 3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 1.9850 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 0.4572 -2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 0.3639 -3.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 1.8433 -3.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 2.8532 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6166 3.4721 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 3.3323 -3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1128 -1.2164 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0200 3.2597 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3047 1.6118 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 4.4005 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 4.3802 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 3.1913 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5848 -2.6838 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7213 -2.6344 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9654 -2.0006 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 29 1 0 0 0 0 2 34 1 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 48 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 49 1 0 0 0 0 6 17 1 0 0 0 0 6 19 2 0 0 0 0 7 17 2 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 8 50 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 68884765 > 1.4 > 1 45 35 76 32 72 101 81 73 98 24 97 108 95 119 103 123 17 106 71 129 83 5 65 104 84 64 132 70 18 43 111 130 39 23 19 89 63 134 58 80 13 68 93 61 91 41 113 46 14 100 52 102 42 26 2 22 11 57 133 53 118 75 86 117 109 44 54 128 90 20 99 40 30 96 4 50 28 115 62 127 29 9 74 88 110 116 125 79 59 124 37 31 94 131 47 67 66 34 69 87 33 78 121 120 7 10 16 56 112 107 122 48 77 85 25 60 92 105 12 82 55 3 38 6 51 8 126 21 36 114 15 49 27 > 39 1 -0.57 11 0.37 16 0.3 17 0.72 18 0.69 19 0.41 2 -0.36 20 0.31 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.37 29 0.08 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.28 35 0.28 4 -0.87 48 0.4 49 0.37 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 61 0.15 62 0.15 63 0.15 7 -0.62 8 -0.55 9 -0.84 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 8 donor 4 4 6 7 17 cation 6 10 11 12 13 14 15 rings 6 20 21 22 24 25 26 rings 6 23 29 30 31 32 33 rings 6 6 7 17 19 20 21 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 041B191D00000001 > 138.029 > 55.903 > 11103572 155 12319198195666118311 11297750 10 17391068141226680134 11478447 183 18201992237103926295 12373685 5 18259976089646853995 12440610 7 18271821119648968142 13627175 4 11023837149787521332 13782708 43 10087635953782844819 14289278 72 11530482221015094235 14347424 109 17022902376587001596 150020 25 16845572028414540955 15183329 4 18334022687260186029 15684393 108 14189575213029619109 16096371 109 16877942685580987586 17134984 74 12031790254380768380 20554085 129 18201711856431688010 21585481 104 15123245264378308873 21647283 7 17749680691559276024 21895439 516 16773527593956306551 22122407 14 18042420165207740000 24771293 8 18411419492830501853 2748736 6 18335706031066795737 3504750 166 11747234476354348217 3918712 181 18341609291738134201 393628 179 18343013415225748024 397638 26 14345798245252940257 4169191 19 18040444299836268021 44249763 50 17846491551949548311 44555599 121 18041001756004563972 44880568 143 17060068007898950449 5470011 282 14908184140023078353 6371009 1 18333456434909456997 > 672.79 31.55 3.3 2.1 16.47 0.88 0.93 17.59 0.29 3.73 0.22 -4.26 0.66 -3.6 > 1431.684 > 372.3 > 2 5 10 $$$$