2204961 -OEChem-04252421263D 51 53 0 0 0 0 0 0 0999 V2000 1.3826 0.1785 -1.8976 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -4.1988 -0.9349 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 -0.8815 -0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 1.7037 0.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 -1.1748 1.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 0.2300 1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5594 -1.8637 -0.5913 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 -1.0956 0.1065 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -1.9108 -0.3575 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -0.7250 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 -2.1691 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 -0.8457 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -2.2720 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -2.5479 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3788 -0.3719 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -0.5800 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 1.5189 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 0.2214 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 1.0328 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 1.6323 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 2.6205 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 2.8018 -2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2912 1.8426 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -0.2118 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3239 2.6356 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 3.1088 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 2.9724 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8724 -1.6507 3.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 0.1899 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 -0.6467 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -3.0575 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 -1.3245 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 -1.7128 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 0.0265 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 -3.1525 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 -2.3715 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 -2.4794 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 2.5694 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 3.5879 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 2.5563 -3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 3.2132 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 3.5888 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3021 1.5662 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 2.7764 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 3.4565 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 1.7002 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 4.0081 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 3.6461 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -2.4024 3.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 -2.1164 2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -0.8284 3.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 2204961 > 1 > 1 124 133 100 102 147 114 14 128 56 105 130 138 117 6 143 51 111 32 47 120 10 110 95 22 84 69 144 127 21 134 94 145 7 31 99 38 136 132 139 126 2 113 82 121 64 79 146 60 34 55 88 77 142 30 68 112 35 131 54 13 5 135 66 96 20 75 70 137 46 44 27 62 36 57 39 89 19 81 76 116 17 4 74 12 41 71 23 43 45 61 125 141 107 86 49 28 80 85 87 140 40 42 37 16 24 67 119 8 50 108 118 109 26 72 93 98 73 65 97 115 3 106 18 25 29 48 123 91 103 122 11 104 78 58 90 129 33 63 83 52 101 53 9 15 92 59 > 31 1 -0.08 10 0.3 11 0.3 12 0.3 13 0.3 14 0.5 15 0.71 16 0.1 17 -0.18 18 -0.09 19 0.05 2 -0.38 20 -0.14 21 0.18 22 0.18 23 -0.15 24 0.81 26 -0.15 27 -0.01 28 0.28 3 -0.57 37 0.37 4 -0.28 43 0.15 47 0.15 48 0.15 5 -0.43 6 -0.57 7 -0.66 8 -0.66 9 -0.49 > 9.2 > 9 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 9 donor 5 1 16 17 18 20 rings 5 4 19 23 26 27 rings 6 7 8 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0021A52100000001 > 81.1033 > 45.672 > 10670039 82 18341067288207911661 11582403 64 16270205259973799186 11640471 11 18119252998131840174 11725454 13 16845277372009346510 12128747 34 15793674635762795367 12403259 327 17168722842087558043 12422481 6 18046894996632121066 12596602 18 17894907494538504043 12633257 1 17603873277762822539 12788726 201 18123751126029456279 12925494 130 17403470568285400225 12978246 48 18412548682782695697 13583140 156 17385729140193986659 13617811 41 18271237237122022689 13726171 33 18200892775639632233 13965767 371 18334294262526807028 14251764 38 18340210678856376545 14294032 229 18060144280121230943 14739800 52 18126551548012309432 14950920 106 17749395875377395907 15420108 30 18409445916850529356 15475509 8 18337967692922179630 17818456 19 18412539890562192760 20511986 3 18262506091466032145 20715895 44 18050847715834851393 20739085 24 18040997341342361588 20764821 26 18201150057392501121 21033648 29 17988067920838547898 21427221 339 18334005112601735070 21864079 5 18337964487868806471 22149856 69 18058187059624901939 22749437 52 18339649949443303685 235170 7 15123508086644790081 23559900 14 18055924186505052567 245318 6 17897745368346833285 341906 21 18131348617926823721 38570 142 17389126704502613588 474 4 18260842462233446359 5895379 119 18270973348938701024 6328613 192 18263092162177805332 6371009 1 18269537438729802437 7064713 232 18341612573272158069 7808743 9 18200035169401288780 86090 222 15213584433866825553 9849439 229 18271811177431893977 9981440 41 18337684108546846667 > 545.51 11.45 4.43 2.05 6.36 0.66 0.73 -8.68 4.47 0.51 -1.13 -2.71 0.2 -3.47 > 1134.73 > 314 > 2 5 10 $$$$