447573 -OEChem-04262411383D 104107 0 1 0 0 0 0 0999 V2000 -0.5173 0.8647 -0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -1.9323 2.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 2.1976 -2.7311 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6007 -1.7517 -0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -1.2726 -1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 2.7948 2.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 1.8472 -2.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 1.0851 -1.9544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -0.2947 0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 -3.3872 -0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 1.7353 4.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 3.3305 -1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -0.9801 0.6884 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9543 1.7014 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1002 1.7824 -1.7293 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4284 0.3445 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 0.2366 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9442 0.3417 0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8973 0.6222 -0.9176 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9071 -1.2576 2.1872 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5784 1.8760 -1.4755 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2785 2.4712 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 -0.7178 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 1.8278 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 0.8397 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 0.1100 2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -2.2160 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 2.0690 1.8834 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4599 0.7180 -2.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6532 -0.3525 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -0.0376 -1.7403 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9909 1.7679 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 3.1302 2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 0.5802 -2.3423 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5772 0.7451 -1.2964 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4611 -1.1303 -0.0193 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7919 -0.5618 -0.5305 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2452 -2.4673 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6316 -2.5105 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 2.6522 3.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0279 2.4202 -2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 -4.7512 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 3.7998 2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 2.6248 -2.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 -5.6158 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 -5.0459 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -4.9272 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -5.3061 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 2.2105 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 2.7408 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -0.1400 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -0.2012 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 -1.8775 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 2.7327 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 2.3757 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 3.5404 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -1.5662 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0964 2.1939 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3068 2.0618 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.0047 3.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 0.5937 3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -3.1181 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 -2.3965 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -2.1168 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 2.5070 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -0.2997 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 0.8435 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 0.8063 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 -0.1036 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7060 -0.0458 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 -1.9951 3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5827 -0.2819 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 3.0535 -3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 1.7071 3.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 0.8149 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 4.0632 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3598 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 2.8184 3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -0.0656 -3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 1.5340 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4704 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3004 -1.2764 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7497 -2.2738 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3024 -2.1913 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1744 -3.5358 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 -2.7992 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3247 -2.4314 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 1.7143 -3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 0.3187 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9594 3.6814 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 4.7390 3.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 3.8107 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 2.1579 -3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1479 2.2040 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5171 3.6962 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 -5.4440 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -6.6835 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 -5.3566 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7470 -4.7369 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 -6.1173 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 -4.5226 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 -4.7050 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -5.3838 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -5.5468 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 31 1 0 0 0 0 2 20 1 0 0 0 0 2 71 1 0 0 0 0 3 21 1 0 0 0 0 3 73 1 0 0 0 0 4 30 1 0 0 0 0 4 38 1 0 0 0 0 5 31 1 0 0 0 0 5 36 1 0 0 0 0 6 32 1 0 0 0 0 6 40 1 0 0 0 0 7 34 1 0 0 0 0 7 88 1 0 0 0 0 8 35 1 0 0 0 0 8 41 1 0 0 0 0 9 37 1 0 0 0 0 9 89 1 0 0 0 0 10 39 1 0 0 0 0 10 42 1 0 0 0 0 11 40 2 0 0 0 0 12 41 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 14 49 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 18 24 1 0 0 0 0 18 30 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 20 26 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 35 1 0 0 0 0 34 79 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 42 47 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 44 95 1 0 0 0 0 45 96 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 46 99 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 47 48 2 0 0 0 0 47102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 M END > 447573 > 1.4 > 1 11 10 7 5 2 6 9 3 4 8 > 48 1 -0.56 10 -0.56 102 0.15 103 0.15 104 0.15 11 -0.57 12 -0.57 13 0.28 14 0.14 16 -0.28 17 -0.28 18 0.14 19 0.42 2 -0.68 20 0.28 21 0.28 23 -0.29 25 -0.28 26 0.14 28 0.14 3 -0.68 30 0.28 31 0.56 32 0.28 34 0.28 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 40 0.66 41 0.66 42 0.42 43 0.06 44 0.06 47 -0.29 48 -0.3 5 -0.56 57 0.15 6 -0.43 7 -0.68 71 0.4 73 0.4 8 -0.43 88 0.4 89 0.4 9 -0.68 > 16.8 > 20 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 4 acceptor 1 48 hydrophobe 1 5 acceptor 1 7 acceptor 1 7 donor 1 9 acceptor 1 9 donor 3 42 45 46 hydrophobe 5 13 17 20 25 26 rings 5 14 16 18 22 24 rings 6 5 31 34 35 36 37 rings > 48 > 13 > 0 > 1 > 0 > 0 > 1 > 1 > 0006D45500000001 > 142.3869 > 101.566 > 11285246 1 17679309834695948714 12633046 712 18201720716542589022 13636023 20 18188761881841715362 15219462 58 17917705820969795106 15444296 8 17773894166780263107 15968369 153 17313678168563586804 16090146 7 18339924797000334635 18603816 31 18265352616440418602 > 917.39 13.51 6.52 3.73 14.1 9.91 -1.56 -1.12 7 -10.27 -1.86 -3.38 -4.09 0.69 > 1903.083 > 522.7 > 2 5 10 $$$$