56419921 -OEChem-04262404113D 56 58 0 0 0 0 0 0 0999 V2000 6.3368 -0.0313 -0.3500 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 -2.5827 1.0137 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6934 -0.5294 0.8459 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2548 -0.0049 0.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7979 0.2030 -1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4696 0.2245 0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8941 -1.5217 1.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9356 0.7723 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0259 1.0231 -0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 2.0356 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2042 -1.2102 0.4241 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 2.3580 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 2.4272 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 1.9905 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 1.2061 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 0.7907 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 1.4011 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 -1.5833 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 1.4635 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 -2.1742 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 0.1119 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 2.2517 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 -3.4645 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 0.3366 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8161 -3.8106 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 -0.2662 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 -0.4515 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 1.6882 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0686 -0.4949 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4953 -0.7949 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3517 -1.3639 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 3.3554 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 2.5420 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 3.3224 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 2.8552 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 1.7934 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 0.3235 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 1.3731 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 0.6889 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -0.1340 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 3.0247 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2178 -1.7165 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -0.5613 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 3.3063 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 -4.1075 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 -4.7260 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 -1.2273 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6318 0.3999 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 -1.5109 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 2.3148 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 -2.2322 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9205 0.5867 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8128 -0.8083 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8555 -0.5172 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3792 -1.5493 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0472 -1.6534 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 7 2 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 6 17 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 41 1 0 0 0 0 11 29 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 27 1 0 0 0 0 21 43 1 0 0 0 0 22 28 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 56419921 > 1 > 1 159 80 127 83 155 36 153 101 156 148 103 135 8 118 115 110 130 145 116 129 133 126 104 25 112 21 107 140 61 143 14 158 152 99 84 86 114 65 150 90 106 55 50 161 134 78 7 68 160 94 42 147 109 73 45 29 102 79 4 63 139 74 131 38 69 149 71 132 157 66 123 15 30 64 138 28 97 24 146 136 57 142 41 87 88 105 82 92 98 119 12 47 31 52 124 10 13 77 121 23 91 9 128 122 34 81 100 39 62 137 95 16 67 33 49 75 120 27 70 144 46 60 26 76 89 56 43 113 154 2 51 32 141 22 48 37 44 125 35 54 96 85 40 5 117 53 93 111 6 11 108 17 151 20 58 19 72 18 59 3 > 41 1 1.5 10 -0.55 11 -0.91 12 0.06 15 0.36 16 0.36 17 0.57 18 -0.02 19 0.12 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.11 26 0.25 27 -0.15 28 -0.15 29 0.49 3 1.33 30 -0.29 31 -0.3 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.65 50 0.15 51 0.42 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.65 8 -0.65 9 -0.85 > 11.2 > 11 1 10 donor 1 11 donor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 18 20 23 25 rings 6 19 21 22 24 27 28 rings 6 9 12 13 14 15 16 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035CE65100000001 > 57.1732 > 55.858 > 117089 54 18195815072466628026 11963148 33 18335978782939574450 12522641 24 17774998028909340512 13533116 47 18202282515639940968 13617811 41 17530965782505641453 13782708 43 18261114036819838305 14216079 64 18410008841055271583 14347332 77 18338517443454883597 15082195 135 12179838381957635524 15152005 1 17979635633280785942 15183329 4 18343589533479689889 15352257 5 18408326583590317291 15475509 35 18272644641605265728 15799311 1 18265073416946457272 17134984 74 18335703819839412814 17324776 126 17248913343697159634 19301679 30 18342172228637516961 20567600 247 18412823573610853926 21792938 131 17968925410651073523 23559900 14 18261105262170556405 2838139 119 9943526276091747817 34797466 226 17240483645416827613 404807 78 18188224199287067058 439807 62 18260831483959648450 46194498 28 17894351090685370140 4625314 4 8430312455021154545 463206 1 18272082847072101366 504579 68 15791448227980425613 5104073 3 18129942265636202160 57828716 16 17060063614579475131 58902169 19 12396298188129864656 9831232 110 18260832622199990819 > 605.22 27.26 3.38 1.31 56.42 2.02 0.14 17.56 -2.77 -6.17 -0.02 -0.6 -0.04 0.18 > 1228.569 > 351 > 2 5 10 $$$$