11756830 -OEChem-04262412253D 76 76 0 1 0 0 0 0 0999 V2000 -5.0196 -3.3625 0.9222 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4057 3.0675 -0.3571 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -1.1873 -1.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 1.1377 1.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 -1.3288 1.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 2.1836 -1.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 0.1150 -1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 0.9546 -0.4529 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -2.1215 0.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 2.9704 0.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -2.0204 0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 1.2025 0.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 -0.4090 -0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0171 -0.6765 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -2.8830 0.1761 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0651 2.9653 0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0270 -4.1924 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 0.2264 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 4.0658 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 -5.1891 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -1.2814 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 1.6002 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 -1.9873 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -0.0786 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 1.7130 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 3.9122 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 5.4458 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -1.1782 0.3753 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4589 -4.6254 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -5.5230 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 2.5615 -0.0552 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3050 2.5703 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 0.1061 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7619 -1.8422 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 3.0887 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 -0.5777 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 -1.7297 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -0.5347 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 -3.0477 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 3.0926 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 -4.0046 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 -4.6667 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 -0.0074 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 3.9938 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -6.1121 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 1.3568 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 -2.0790 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 3.1526 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9298 -1.1477 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6632 0.4585 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 0.2272 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8186 2.2800 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 1.9421 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 2.1143 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 3.9004 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 4.7686 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 3.0352 2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 5.6185 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 6.2342 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4601 5.5602 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 -0.9686 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 -3.9190 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -5.4490 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 -4.1723 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -6.3436 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 -5.8447 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -4.6767 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 3.1939 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -2.5753 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 1.0659 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6059 -1.1682 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7706 -2.0987 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 4.1207 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7451 2.5120 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1972 -3.6898 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1563 3.9066 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 75 1 0 0 0 0 2 35 1 0 0 0 0 2 76 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 23 2 0 0 0 0 6 32 2 0 0 0 0 7 33 2 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 9 47 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 10 48 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 11 69 1 0 0 0 0 12 31 1 0 0 0 0 12 33 1 0 0 0 0 12 70 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 43 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 44 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 20 45 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 31 68 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > 11756830 > 1 > 1 11 12 10 4 6 5 7 9 13 8 2 3 > 31 1 -0.41 10 -0.73 11 -0.73 12 -0.73 13 0.36 15 0.36 16 0.36 2 -0.41 21 0.57 22 0.57 23 0.57 28 0.36 3 -0.57 31 0.36 32 0.57 33 0.57 34 0.23 35 0.23 4 -0.57 46 0.37 47 0.37 48 0.37 5 -0.57 6 -0.57 69 0.37 7 -0.57 70 0.37 75 0.18 76 0.18 8 -0.73 9 -0.73 > 9 > 13 1 10 donor 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 18 24 25 hydrophobe 3 19 26 27 hydrophobe 3 20 29 30 hydrophobe > 35 > 5 > 0 > 0 > 0 > 0 > 1 > 32 > 00B3651E00000001 > 91.9957 > 65.977 > 12608794 3 18196958744577922488 12788726 201 18335996328797921546 13402501 40 18265618856202155213 1361 2 17906452487343540283 14114211 68 17900854589455388108 14117953 113 16250822338886903710 14466204 15 18410288116966762826 14725015 67 18338232786223527859 15927050 60 18338794516981458125 16728300 4 17824235203700943050 19319366 153 18267018367127443980 20764821 26 18338524023666177280 20775438 99 17905562763699007535 23559900 14 18340196484116862725 3493558 16 17620738498176014050 4409770 3 18335712693041269342 463206 1 18193832639931235827 469060 322 18189920706556470683 5265222 85 18261692440356417300 9981440 41 18334017172480032378 > 673.73 9.46 8.55 1.44 1.54 3.68 0.16 -1.62 -1.49 -0.12 1.62 -0.31 -0.49 2.09 > 1324.226 > 407 > 2 5 10 $$$$