69762259 -OEChem-04262403553D 58 61 0 1 0 0 0 0 0999 V2000 0.7475 -2.0045 -1.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 -0.1714 -0.5246 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.5029 -1.4665 0.6729 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 -1.2293 -1.7158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 0.8998 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -0.2542 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 -1.1217 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 2.0605 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 -1.2561 -2.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 -1.9244 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 3.2248 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -1.2514 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -1.3475 -3.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -2.8571 1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -1.8118 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 -2.1842 2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 4.2434 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4929 3.2824 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 -2.9870 2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 5.3196 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 4.3583 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 -1.2685 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 5.3770 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 -0.9274 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1251 -0.7351 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 -0.8983 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 -1.4063 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 -0.3893 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5840 -0.7068 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4774 -0.2041 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6637 -0.3629 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 0.5855 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 1.2592 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 -0.5322 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0783 0.7313 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 1.7185 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 2.4081 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -0.9732 -3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -2.2524 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 -0.6262 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4478 -1.6652 -3.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 -2.0750 -4.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 -0.3791 -4.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 -3.4939 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0858 -2.2834 2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 4.2085 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 2.4931 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -3.7135 3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -1.3316 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 6.1124 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 4.4025 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 6.2146 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6643 -0.8093 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.6677 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0761 -0.2622 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7563 -0.8255 -2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3141 0.0630 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6485 -0.2201 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 3 49 1 0 0 0 0 4 26 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 69762259 > 1 > 1 81 69 148 112 107 20 111 74 103 58 149 47 25 41 96 139 86 79 153 87 42 89 15 151 71 97 143 138 104 8 59 62 124 133 12 38 101 14 6 9 26 61 152 39 126 40 33 131 5 115 44 37 43 64 92 127 48 77 75 60 109 36 129 125 78 113 76 140 30 105 98 70 4 134 122 56 29 13 116 21 145 146 55 118 51 2 49 95 68 94 50 100 72 19 144 80 136 120 110 85 28 150 67 27 17 23 135 10 34 54 106 108 18 82 31 142 93 52 147 114 35 73 141 57 11 3 91 65 130 7 119 32 132 66 137 84 121 83 88 123 90 53 102 46 117 128 22 45 16 99 24 63 > 44 1 -0.57 10 0.09 11 -0.14 12 -0.15 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 26 0.31 27 0.16 28 -0.15 29 -0.15 3 -0.55 30 -0.15 31 -0.15 4 -0.62 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 0.37 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.37 7 0.1 8 0.14 > 9 > 9 1 1 acceptor 1 13 hydrophobe 1 2 cation 1 3 donor 1 4 acceptor 6 11 17 18 20 21 23 rings 6 25 26 28 29 30 31 rings 6 4 22 24 25 26 27 rings 6 7 10 12 14 16 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04287CD300000001 > 109.7107 > 45.703 > 10006869 2 18268131211251838224 10074138 170 17037216660111831442 10675989 125 18263932201614420868 10937287 8 17543905063186144089 11421498 54 18262512573146552618 11456790 92 17968373421981692321 12160290 23 17839461085739265888 12293681 160 18043274486100867260 12788726 201 18264215716061371179 13583140 156 18188205528573679467 14028597 1 18114751439225832118 14114206 34 18046099040671980244 14400156 260 18265915578360980424 151778 21 17901664092397449321 15420108 30 17342072039171392992 15475509 84 18190449463763688241 17980427 23 17628603600906657290 19301679 30 18048865304279820730 21033648 29 17096064958167625431 21344244 78 18118098334655287906 21860390 5 18200598132345348052 22122407 14 18410020910472874529 23559900 14 17203615882540340367 345986 75 17753303427785786762 3552219 110 17750220432458956938 376196 1 17622161686722884120 4058900 60 17902234747168973169 513532 50 18202281442146082022 6086070 43 18337109076750538971 > 617.15 11.83 6.2 2.58 21.09 14.18 1.6 -8.5 2.33 -4.74 -2.15 -3.94 -2.29 -1.49 > 1337.933 > 335.5 > 2 5 10 $$$$