19686845 -OEChem-04192420003D 55 57 0 0 0 0 0 0 0999 V2000 -1.6310 -0.6966 -0.7228 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 2.5490 -3.2531 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2660 -1.3020 -1.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 0.3377 1.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 3.2705 1.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.3834 1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 2.5569 1.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 0.9817 -1.4626 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 0.2535 -0.9895 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 1.8993 -0.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 -3.2357 -0.5795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 0.1862 -2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4447 0.8524 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 0.4237 -2.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 1.0748 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 1.7378 -1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 -0.6421 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 0.9335 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -0.7736 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 1.0475 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 -0.2202 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -1.2548 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 -1.8577 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6923 -0.4046 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 -2.6586 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4447 2.3202 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 -1.3819 2.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 -0.0409 2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3627 -4.6638 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 -2.4685 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 4.5595 1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 0.3364 -3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 -0.8635 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -0.1632 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 1.5597 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 1.4513 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 -0.2501 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 0.8644 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 2.1204 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 2.8295 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8572 -2.8659 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 0.1494 2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 -1.4542 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6200 -0.0502 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 -1.9456 3.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 0.7414 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 -5.0908 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4259 -4.8022 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7757 -5.1824 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8723 -2.6166 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 -1.3996 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5221 -2.8482 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 5.0109 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 4.4733 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 5.1948 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 19 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 31 1 0 0 0 0 6 25 2 0 0 0 0 7 26 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 40 1 0 0 0 0 11 25 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 19686845 > 1 > 1 99 64 10 21 30 20 92 15 57 103 60 84 97 135 124 147 91 68 114 61 137 46 7 148 94 98 5 118 122 56 111 132 79 35 36 51 117 134 81 121 14 85 9 89 144 38 127 82 2 104 12 75 142 40 63 77 131 119 48 72 3 95 87 78 74 47 53 73 120 115 136 62 69 86 126 44 32 107 27 139 6 67 108 101 42 23 105 59 145 39 93 16 106 116 100 11 29 109 34 65 4 138 113 24 123 76 133 25 110 8 37 41 43 26 22 130 17 143 90 19 33 146 66 49 125 18 71 45 112 50 80 70 141 128 52 102 13 58 28 96 88 83 31 55 140 54 129 > 35 1 -0.08 10 -0.49 11 -0.66 12 0.3 13 0.3 14 0.3 15 0.3 16 0.5 17 0.71 18 0.1 19 0.05 2 -0.38 20 -0.09 21 -0.18 22 -0.05 23 -0.15 24 0.18 25 0.71 26 0.81 27 -0.15 28 -0.01 29 0.3 3 -0.57 30 0.3 31 0.28 4 -0.28 40 0.37 41 0.15 45 0.15 46 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.66 9 -0.66 > 10.2 > 9 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 1 18 20 21 22 rings 5 4 19 23 27 28 rings 6 8 9 12 13 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 012C65BD00000001 > 99.3758 > 45.674 > 10319688 67 18200880570085849129 10319688 77 17822278137132131388 10319926 262 18201724999052056014 10622 236 18115592689495098727 10928967 22 17676487203647717890 11135926 11 16154292614597381702 12422481 6 17680152871981845816 12633257 1 18273224100764360120 12977781 61 17608892647212784412 13583140 156 17060328626724713766 13828863 39 12319189476413554703 14068700 675 18263633125650208719 14950920 106 18339063935810941448 15250474 111 18333449867783122418 15484559 13 14716454330476242932 15537594 2 17313966121030766460 16728300 4 17749969782103554369 17857418 61 18186792613081859994 18470217 77 17846207869807839369 19315092 285 18192139602536075712 20554085 129 18054507998644351737 21033648 29 17985559853227549529 21304303 282 18198049293421730901 21458453 9 17631728408499334008 21703447 108 18055070123203993841 22393880 68 11818991877415546776 23559900 14 17843988973770465540 3459 110 17703497904710294704 376196 1 16554533288833309673 44880168 125 18265057920900307950 57035037 87 15051741898355167555 57527295 17 17545614804532064335 613672 6 18058171815990091455 6636798 310 18195497429512017202 7064713 232 18265055739029846042 > 596.39 14 4.67 2.9 16.68 0.74 0.63 9.38 -7.93 -9.32 -0.68 2.31 -1.41 -4.08 > 1238.397 > 344.1 > 2 5 10 $$$$