71308206 -OEChem-04182403323D 80 81 0 1 0 0 0 0 0999 V2000 -1.4149 -3.4910 1.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.1861 1.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4137 0.0193 -0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 -0.8389 0.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1061 1.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 0.4500 -2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9741 1.7662 1.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 -1.1079 -2.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 4.2609 1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 2.4881 -0.4635 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 -0.1730 -2.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 -3.1477 0.4928 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6653 -2.1984 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 -2.7280 -0.6245 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6213 -2.5503 0.9055 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7479 -2.6612 -0.1570 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9062 -1.7157 -1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 -4.0675 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 -2.5277 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 -1.7965 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 -0.3435 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -1.5856 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.2348 -0.0821 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0014 0.0229 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 0.6392 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 -4.6776 2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 0.9520 0.7722 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2620 -1.8999 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 1.8377 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 1.3627 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7803 2.1779 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 2.2526 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 3.1165 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 -0.4777 -1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 3.5828 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1012 -0.7024 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 1.8174 2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 3.9366 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 2.9932 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 5.3294 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 -4.0554 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -1.9020 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -1.2933 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 -2.8889 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 -3.0583 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.6990 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 -2.1361 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -1.6348 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 -3.9940 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 -4.3913 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 -4.8565 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 -3.4287 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -0.7568 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -2.1874 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 -1.8272 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 -0.9274 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 -0.2509 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 -5.0452 3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -4.5021 2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -5.4654 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.7173 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 -1.1403 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 -2.8616 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -1.9508 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 3.0516 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 2.5414 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 2.0754 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 4.0052 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5772 0.2793 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7882 -0.8546 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8510 -1.4627 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 1.8596 3.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 1.2990 3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 2.8444 2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 2.0443 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 5.4439 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 5.5989 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 6.0591 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 -0.4633 -3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6045 0.3518 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 56 1 0 0 0 0 3 23 1 0 0 0 0 3 34 1 0 0 0 0 4 24 1 0 0 0 0 4 36 1 0 0 0 0 5 27 1 0 0 0 0 5 37 1 0 0 0 0 6 25 2 0 0 0 0 7 30 2 0 0 0 0 8 34 2 0 0 0 0 9 35 2 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 67 1 0 0 0 0 11 34 1 0 0 0 0 11 79 1 0 0 0 0 11 80 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 2 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 3 0 0 0 32 66 1 0 0 0 0 33 39 1 0 0 0 0 33 68 1 0 0 0 0 35 38 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 71308206 > 1 > 1 7 8 9 4 3 6 5 2 > 45 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 21 -0.12 22 -0.28 23 0.42 24 0.09 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 -0.15 34 0.78 35 0.62 36 0.28 37 0.28 38 -0.12 39 -0.15 4 -0.36 40 0.14 5 -0.56 52 0.15 56 0.4 6 -0.57 65 0.15 66 0.15 67 0.37 68 0.15 7 -0.57 75 0.15 79 0.37 8 -0.57 80 0.37 9 -0.57 > 6.8 > 12 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 21 24 25 29 30 31 rings > 40 > 6 > 0 > 2 > 1 > 0 > 1 > 470 > 044013AE00000001 > 120.2278 > 60.91 > 10439779 11 18050830411263351576 10864689 126 18197214741750961021 1100329 8 18338232786576832359 11513181 2 17908156386499859822 12788726 201 18337114471223752734 1361 2 18408322211466779665 13947930 73 17749397009180197131 14279260 333 18267582413194785926 14394314 77 18338522945487831381 14725015 67 18337095774882960376 14840074 17 17821729425348502815 15001296 14 18336540633269955073 15274700 232 16250537964977086326 15320467 1 18410289237568111385 15968369 153 18127971013202199339 15975801 100 17894910673204894948 19311894 1 18412816984920623215 19319366 153 18041842784101439643 20764821 26 18335983155267996424 22121540 332 18129648834219618688 325973 47 18121778601804618568 354706 35 16681451522281211988 392239 28 18336828568272812715 437795 70 18342189868574298694 463206 1 18410295838848787105 508706 21 18336264664615339266 86090 222 18412254034750800928 > 760.4 13.97 6.57 1.98 0.31 2.77 -0.22 -1.63 2.68 1.5 -1.51 -2.23 -0.88 -0.36 > 1557.277 > 434.3 > 2 5 10 $$$$