@MOLECULE 109374051 87 86 1 SMALL USER_CHARGES @ATOM 1 O1 6.2608 7.1666 1.8411 O.2 1 noname 0.0000 2 O2 8.4147 -2.2902 2.6373 O.2 1 noname 0.0000 3 O3 1.1819 6.6868 1.5043 O.3 1 noname 0.0000 4 N1 5.9863 3.4752 1.9367 N.3 1 noname 0.0000 5 N2 6.6651 -1.3634 1.4876 N.3 1 noname 0.0000 6 N3 4.5265 5.8486 2.5282 N.3 1 noname 0.0000 7 C1 6.8964 2.3495 1.4644 C.3 1 noname 0.0000 8 C2 6.5979 4.8449 1.6921 C.3 1 noname 0.0000 9 C3 6.3461 0.8917 1.6787 C.3 1 noname 0.0000 10 C4 4.7269 3.3304 1.1273 C.3 1 noname 0.0000 11 C5 5.7932 3.2488 3.4306 C.3 1 noname 0.0000 12 C6 7.2965 -0.1706 1.0997 C.3 1 noname 0.0000 13 C7 5.7847 6.0381 2.0382 C.2 1 noname 0.0000 14 C8 3.9889 -3.9152 3.7820 C.3 1 noname 0.0000 15 C9 4.8084 -2.9449 2.9565 C.3 1 noname 0.0000 16 C10 2.5479 -3.5963 3.4274 C.3 1 noname 0.0000 17 C11 6.3177 -3.1760 3.1261 C.3 1 noname 0.0000 18 C12 7.1910 -2.2520 2.3730 C.2 1 noname 0.0000 19 C13 1.7025 -4.5532 4.2442 C.3 1 noname 0.0000 20 C14 0.2663 -4.2308 3.8819 C.3 1 noname 0.0000 21 C15 -2.7104 -9.2531 6.5601 C.3 1 noname 0.0000 22 C16 -3.2130 -10.6040 6.0595 C.3 1 noname 0.0000 23 C17 3.4394 6.7202 2.4448 C.3 1 noname 0.0000 24 C18 -3.1223 -8.1980 5.5411 C.3 1 noname 0.0000 25 C19 -2.8052 -11.6775 7.0654 C.3 1 noname 0.0000 26 C20 -0.6174 -5.1787 4.6921 C.3 1 noname 0.0000 27 C21 -2.7936 -6.8179 6.1163 C.3 1 noname 0.0000 28 C22 -3.3189 -13.0300 6.5745 C.3 1 noname 0.0000 29 C23 -2.0526 -5.0511 4.5133 C.2 1 noname 0.0000 30 C24 -2.9835 -5.7746 5.1296 C.2 1 noname 0.0000 31 C25 -2.9108 -14.1143 7.5720 C.3 1 noname 0.0000 32 C26 2.3455 5.9052 1.7254 C.3 1 noname 0.0000 33 C27 -3.4228 -15.4715 7.0860 C.3 1 noname 0.0000 34 H1 7.1615 2.4661 0.4060 H 1 noname 0.0000 35 H2 7.8737 2.4244 1.9658 H 1 noname 0.0000 36 H3 6.8738 4.9468 0.6433 H 1 noname 0.0000 37 H4 7.5751 4.9019 2.1795 H 1 noname 0.0000 38 H5 5.3816 0.7612 1.1786 H 1 noname 0.0000 39 H6 6.1513 0.6917 2.7438 H 1 noname 0.0000 40 H7 5.4072 4.0820 4.0506 H 1 noname 0.0000 41 H8 4.0201 4.1096 1.4125 H 1 noname 0.0000 42 H9 5.1770 2.3635 3.5872 H 1 noname 0.0000 43 H10 4.2845 2.3521 1.3155 H 1 noname 0.0000 44 H11 4.9633 3.4244 0.0674 H 1 noname 0.0000 45 H12 6.7861 3.0485 3.8332 H 1 noname 0.0000 46 H13 7.3018 -0.0993 0.0121 H 1 noname 0.0000 47 H14 8.2952 -0.0995 1.5305 H 1 noname 0.0000 48 H15 5.7374 -1.4651 1.2134 H 1 noname 0.0000 49 H16 4.1539 -3.7204 4.8417 H 1 noname 0.0000 50 H17 4.2503 -4.9565 3.5939 H 1 noname 0.0000 51 H18 4.5412 -3.0468 1.9047 H 1 noname 0.0000 52 H19 4.5509 -1.9172 3.2128 H 1 noname 0.0000 53 H20 2.3204 -2.5710 3.7189 H 1 noname 0.0000 54 H21 2.3369 -3.7420 2.3680 H 1 noname 0.0000 55 H22 4.3189 4.9673 2.8375 H 1 noname 0.0000 56 H23 6.5602 -4.2044 2.8584 H 1 noname 0.0000 57 H24 6.5998 -3.0954 4.1759 H 1 noname 0.0000 58 H25 1.8610 -4.3627 5.3056 H 1 noname 0.0000 59 H26 1.9115 -5.5980 4.0143 H 1 noname 0.0000 60 H27 0.0440 -3.2004 4.1595 H 1 noname 0.0000 61 H28 0.0679 -4.3767 2.8200 H 1 noname 0.0000 62 H29 -4.2995 -10.5790 5.9754 H 1 noname 0.0000 63 H30 -2.8368 -10.8267 5.0611 H 1 noname 0.0000 64 H31 -3.1704 -9.0281 7.5223 H 1 noname 0.0000 65 H32 -1.6265 -9.2417 6.6751 H 1 noname 0.0000 66 H33 3.1008 6.9760 3.4488 H 1 noname 0.0000 67 H34 3.6793 7.6478 1.9250 H 1 noname 0.0000 68 H35 -4.1944 -8.2691 5.3576 H 1 noname 0.0000 69 H36 -2.6373 -8.3581 4.5782 H 1 noname 0.0000 70 H37 -3.2462 -11.4519 8.0363 H 1 noname 0.0000 71 H38 -1.7225 -11.7232 7.1829 H 1 noname 0.0000 72 H39 -0.3735 -5.0871 5.7505 H 1 noname 0.0000 73 H40 -0.3759 -6.2122 4.4438 H 1 noname 0.0000 74 H41 -3.4307 -6.6226 6.9788 H 1 noname 0.0000 75 H42 -1.7296 -6.8494 6.3510 H 1 noname 0.0000 76 H43 -4.4056 -12.9992 6.4958 H 1 noname 0.0000 77 H44 -2.9093 -13.2775 5.5952 H 1 noname 0.0000 78 H45 -2.3801 -4.3671 3.8674 H 1 noname 0.0000 79 H46 -3.9307 -5.5769 4.9043 H 1 noname 0.0000 80 H47 -3.3424 -13.8914 8.5478 H 1 noname 0.0000 81 H48 -1.8241 -14.1443 7.6522 H 1 noname 0.0000 82 H49 2.0884 5.0327 2.3261 H 1 noname 0.0000 83 H50 2.7185 5.6015 0.7473 H 1 noname 0.0000 84 H51 -3.1322 -16.2452 7.7967 H 1 noname 0.0000 85 H52 -4.5094 -15.4421 7.0050 H 1 noname 0.0000 86 H53 -2.9916 -15.6942 6.1100 H 1 noname 0.0000 87 H54 0.5060 6.1443 1.0470 H 1 noname 0.0000 @BOND 1 1 13 2 2 2 18 2 3 3 32 1 4 3 87 1 5 4 7 1 6 4 8 1 7 4 10 1 8 4 11 1 9 5 12 1 10 5 18 1 11 5 48 1 12 6 13 1 13 6 23 1 14 6 55 1 15 7 9 1 16 7 34 1 17 7 35 1 18 8 13 1 19 8 36 1 20 8 37 1 21 9 12 1 22 9 38 1 23 9 39 1 24 10 41 1 25 10 43 1 26 10 44 1 27 11 40 1 28 11 42 1 29 11 45 1 30 12 46 1 31 12 47 1 32 14 15 1 33 14 16 1 34 14 49 1 35 14 50 1 36 15 17 1 37 15 51 1 38 15 52 1 39 16 19 1 40 16 53 1 41 16 54 1 42 17 18 1 43 17 56 1 44 17 57 1 45 19 20 1 46 19 58 1 47 19 59 1 48 20 26 1 49 20 60 1 50 20 61 1 51 21 22 1 52 21 24 1 53 21 64 1 54 21 65 1 55 22 25 1 56 22 62 1 57 22 63 1 58 23 32 1 59 23 66 1 60 23 67 1 61 24 27 1 62 24 68 1 63 24 69 1 64 25 28 1 65 25 70 1 66 25 71 1 67 26 29 1 68 26 72 1 69 26 73 1 70 27 30 1 71 27 74 1 72 27 75 1 73 28 31 1 74 28 76 1 75 28 77 1 76 29 30 2 77 29 78 1 78 30 79 1 79 31 33 1 80 31 80 1 81 31 81 1 82 32 82 1 83 32 83 1 84 33 84 1 85 33 85 1 86 33 86 1 @SUBSTRUCTURE 1 noname 1