90192 -OEChem-05082413533D 70 74 0 0 0 0 0 0 0999 V2000 0.0766 -1.6038 1.1518 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -0.0432 1.7343 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 0.0480 1.7289 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 -0.5416 1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -0.4683 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 -1.0851 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 -1.1057 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 -1.4762 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 -0.8901 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 1.4702 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 1.4086 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 -0.7476 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -0.2316 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 -2.6229 -1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5557 -2.2830 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 2.7262 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 2.7313 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5920 -2.0846 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4824 -0.1459 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 1.3672 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 1.1262 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 -0.0182 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 -0.1336 -2.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -2.5247 -2.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 -1.2800 -3.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6306 -2.9315 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 3.8789 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 3.7715 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 -2.6919 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5573 -0.7946 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 2.5199 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 2.1665 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9402 -0.6256 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6314 -2.1872 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 3.7757 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3465 3.4891 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -1.9623 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 0.4846 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3362 -0.5031 2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3721 -0.2618 2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 0.5030 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -1.2032 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -2.0918 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 -2.0014 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -1.4372 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 0.6894 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -3.6026 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8107 -2.8976 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 2.8291 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 2.9737 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7137 -2.7049 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 0.9400 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 0.4077 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 0.1119 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 1.0237 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 0.8362 -3.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -3.4171 -3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -1.2034 -4.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6919 -4.0157 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 4.8569 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6616 4.8014 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6602 -3.7342 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3406 -0.2155 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3669 2.4397 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 1.9471 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8549 -0.0582 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4697 -2.6922 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6145 4.6733 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 4.2990 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7463 -2.4358 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 7 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 18 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 46 1 0 0 0 0 14 24 2 0 0 0 0 14 47 1 0 0 0 0 15 26 1 0 0 0 0 15 48 1 0 0 0 0 16 27 1 0 0 0 0 16 49 1 0 0 0 0 17 28 1 0 0 0 0 17 50 1 0 0 0 0 18 29 1 0 0 0 0 18 51 1 0 0 0 0 19 30 2 0 0 0 0 19 52 1 0 0 0 0 20 31 2 0 0 0 0 20 53 1 0 0 0 0 21 32 2 0 0 0 0 21 54 1 0 0 0 0 22 33 2 0 0 0 0 22 55 1 0 0 0 0 23 25 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 34 2 0 0 0 0 26 59 1 0 0 0 0 27 35 2 0 0 0 0 27 60 1 0 0 0 0 28 36 2 0 0 0 0 28 61 1 0 0 0 0 29 37 2 0 0 0 0 29 62 1 0 0 0 0 30 34 1 0 0 0 0 30 63 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 32 36 1 0 0 0 0 32 65 1 0 0 0 0 33 37 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 90192 > 1.2 > 2 36 48 63 69 31 1 23 71 28 38 57 43 13 6 65 11 77 74 17 41 19 29 87 52 10 83 56 27 54 14 49 76 79 24 47 67 78 5 81 46 25 39 68 7 86 37 53 58 45 26 50 3 42 8 9 59 12 62 22 30 40 72 33 61 35 75 16 44 18 73 32 84 21 85 80 66 51 64 4 70 82 15 60 34 20 55 > 62 1 -0.35 10 0.01 11 0.01 12 0.01 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.2 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 0.17 46 0.15 47 0.15 48 0.15 49 0.15 5 0.17 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.17 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.17 70 0.15 8 0.01 9 0.01 > 11 > 5 6 10 16 20 27 31 35 rings 6 11 17 21 28 32 36 rings 6 12 18 22 29 33 37 rings 6 8 13 14 23 24 25 rings 6 9 15 19 26 30 34 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001605000000002 > 109.1564 > 25.376 > 11991303 11 17774715476028447823 12107698 1 18407478864240635600 12128747 34 18186524280836547728 14068700 675 17822286929531481063 15336146 87 17967252000855379300 15406563 5 18337100246033449537 15444296 7 18131066074130938774 15849732 13 18202002106311037210 15911013 46 17821730541544745106 25223398 141 17988916760836349667 4112364 45 17560230466507977680 4918855 1 16515981276611953660 6086070 43 17968082080626247984 6523845 18 16845563219479035875 77296 10 18187367687833362235 > 772.99 21.06 4.58 2.34 3.88 4.15 -1.82 -9.86 5.37 -1.5 -0.99 -0.08 -0.69 -0.2 > 1600.383 > 436.9 > 2 5 10 $$$$