53826404 -OEChem-05092417083D 52 52 0 1 0 0 0 0 0999 V2000 -2.3300 -0.1837 1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 -0.2780 -0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 2.4755 -0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 3.3094 -1.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 1.8886 0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -2.4310 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -3.5506 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8664 -4.0707 -0.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 0.8562 -1.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 2.6290 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 0.3858 0.6685 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.8889 0.2891 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0756 0.4413 0.7433 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2449 1.9481 -0.9007 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5373 1.1840 -0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2180 -0.2328 -0.0983 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4814 -1.2845 0.3564 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7754 -1.4597 -0.4682 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3391 -2.5820 0.4951 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6127 -0.1743 -0.6425 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4664 -0.9902 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 -3.1665 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -0.3950 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 1.7419 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 2.0505 2.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 2.4878 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 0.4914 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 1.5246 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 1.1463 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 -0.8012 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -1.0028 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -1.8392 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -2.4043 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 0.5631 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 -0.5253 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2012 -2.0109 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 -1.0448 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -3.7239 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -2.3862 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 2.5025 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 3.3148 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 -1.0372 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 -0.8472 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 1.8016 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -0.2585 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 -3.2967 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0821 -4.3615 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 -4.4110 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2462 0.6763 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 1.5004 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 3.1215 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 1.7665 2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 18 1 0 0 0 0 6 46 1 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 9 23 1 0 0 0 0 9 49 1 0 0 0 0 10 24 2 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 53826404 > 1 > 2 63 19 56 116 32 43 35 96 16 102 59 107 44 119 37 106 45 103 125 75 54 40 121 68 105 74 20 110 123 113 42 11 27 38 26 77 17 91 64 6 58 48 88 92 21 115 89 46 112 12 22 57 90 129 71 84 79 93 7 31 133 101 80 117 98 97 108 95 14 49 33 36 136 72 10 39 76 47 61 70 23 62 51 78 127 131 130 60 18 24 85 109 128 94 8 86 53 25 28 52 34 69 66 13 67 9 111 15 81 5 83 132 29 4 126 1 87 104 30 118 120 134 100 122 3 99 114 65 73 82 55 41 135 124 50 > 32 1 -0.56 10 -0.57 11 -0.73 12 0.28 13 0.56 14 0.28 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.3 22 0.28 23 0.28 24 0.57 25 0.06 3 -0.68 4 -0.68 40 0.4 41 0.4 44 0.4 45 0.37 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 10.2 > 19 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 12 13 14 15 16 rings > 25 > 9 > 0 > 0 > 0 > 0 > 1 > 2 > 0335536400000002 > 63.1738 > 96.529 > 10498660 4 18261398827496010292 10871710 139 17472142151201973100 11578080 2 16700051801659281434 12403259 226 18338797784686607642 12553582 1 17327184754161349826 12788726 201 17760078914651319370 13140716 1 18268142072369236665 13224815 77 18335699421059626517 17357779 13 17624968722348847639 17492 54 18336261332111283463 17980427 23 17472091170019187059 18186145 218 18273217469297717432 19591789 44 18411419509936381595 21524375 3 18337116661536059586 23227448 37 18269555116329818358 23419403 2 16482181442479960771 23557571 272 17982452904023389362 23559900 14 18118113676219919793 238 59 18267861692429623796 2748010 2 18409450250098198761 3052486 1 18118118310832484490 3187 122 17474363142924665328 350125 39 18335987458857057282 495365 180 18123163741859148037 633830 44 17917709072165313057 7364860 26 17978505330508977947 7808743 9 18190747625385052884 81228 2 18050292771098829970 > 450.81 7.53 4.38 1.39 0.21 2.6 -0.16 -3.56 0.89 -1.22 0.02 1.41 -0.49 1.16 > 897.542 > 263.5 > 2 5 10 $$$$