@MOLECULE 86278347 68 68 1 SMALL USER_CHARGES @ATOM 1 O1 2.5067 -10.3393 11.1666 O.3 1 noname -0.2139 2 O2 3.9527 -11.0534 12.7387 O.2 1 noname -0.2495 3 O3 2.1243 -3.8178 6.9977 O.3 1 noname -0.1994 4 O4 2.1902 -5.0090 8.9080 O.2 1 noname -0.2531 5 O5 1.5778 -9.6972 -0.3943 O.3 1 noname -0.1995 6 O6 -0.1275 -9.0272 0.9156 O.2 1 noname -0.2533 7 O7 -0.4928 -1.2939 6.7083 O.3 1 noname -0.3821 8 O8 1.2934 -9.0096 -3.9650 O.3 1 noname -0.3821 9 N1 4.9922 -9.1674 10.1885 N.3 1 noname -0.2914 10 N2 3.2327 -5.8635 7.1146 N.3 1 noname -0.0360 11 N3 1.8463 -9.4278 1.9040 N.3 1 noname -0.0382 12 C1 4.8738 -10.5456 10.6380 C.3 1 noname 0.0963 13 C2 6.3446 -9.1458 9.6209 C.3 1 noname -0.0009 14 C3 6.1816 -10.7989 11.3814 C.3 1 noname -0.0267 15 C4 7.1968 -10.0047 10.5518 C.3 1 noname -0.0384 16 C5 4.0155 -8.9142 9.1305 C.3 1 noname 0.0005 17 C6 4.1400 -7.4645 8.6576 C.3 1 noname -0.0243 18 C7 3.1179 -7.1996 7.5504 C.3 1 noname 0.0175 19 C8 3.3824 -8.1436 6.3757 C.3 1 noname -0.0371 20 C9 3.7549 -10.6594 11.5690 C.2 1 noname 0.1439 21 C10 2.3603 -7.8787 5.2685 C.3 1 noname -0.0506 22 C11 2.6247 -8.8227 4.0938 C.3 1 noname -0.0400 23 C12 1.6026 -8.5578 2.9866 C.3 1 noname 0.0050 24 C13 2.5090 -4.9020 7.7041 C.2 1 noname 0.0483 25 C14 0.9157 -3.1486 7.3261 C.3 1 noname 0.0811 26 C15 1.0689 -9.3749 0.8139 C.2 1 noname 0.0475 27 C16 0.7158 -1.9630 6.3799 C.3 1 noname 0.0704 28 C17 1.0632 -9.0850 -1.5677 C.3 1 noname 0.0811 29 C18 1.8080 -9.6218 -2.7916 C.3 1 noname 0.0704 30 C19 -0.6783 -0.1935 5.8302 C.3 1 noname 0.0357 31 C20 1.9847 -9.5078 -5.1009 C.3 1 noname 0.0357 32 H1 4.8130 -11.2063 9.7732 H 1 noname 0.0576 33 H2 6.3286 -9.5930 8.6270 H 1 noname 0.0430 34 H3 6.7212 -8.1334 9.4746 H 1 noname 0.0430 35 H4 6.1186 -10.3733 12.3829 H 1 noname 0.0288 36 H5 6.4299 -11.8562 11.4733 H 1 noname 0.0288 37 H6 7.7788 -9.3597 11.2101 H 1 noname 0.0280 38 H7 7.8459 -10.6423 9.9516 H 1 noname 0.0280 39 H8 3.0102 -9.0858 9.5153 H 1 noname 0.0431 40 H9 4.2039 -9.5868 8.2936 H 1 noname 0.0431 41 H10 3.9517 -6.7919 9.4945 H 1 noname 0.0295 42 H11 5.1453 -7.2929 8.2728 H 1 noname 0.0295 43 H12 2.1127 -7.3711 7.9352 H 1 noname 0.0470 44 H13 3.2937 -9.1764 6.7126 H 1 noname 0.0282 45 H14 4.3876 -7.9720 5.9909 H 1 noname 0.0282 46 H15 1.3550 -8.0503 5.6533 H 1 noname 0.0267 47 H16 2.4490 -6.8458 4.9316 H 1 noname 0.0267 48 H17 3.8355 -5.6404 6.3882 H 1 noname 0.1337 49 H18 2.5360 -9.8555 4.4307 H 1 noname 0.0279 50 H19 3.6300 -8.6511 3.7090 H 1 noname 0.0279 51 H20 0.5973 -8.7294 3.3714 H 1 noname 0.0433 52 H21 1.6913 -7.5250 2.6497 H 1 noname 0.0433 53 H22 1.8583 -9.9891 11.8126 H 1 noname 0.2213 54 H23 2.5767 -10.0646 1.9485 H 1 noname 0.1334 55 H24 0.0788 -3.8395 7.2247 H 1 noname 0.0597 56 H25 0.9673 -2.7888 8.3537 H 1 noname 0.0597 57 H26 0.6642 -2.3229 5.3523 H 1 noname 0.0590 58 H27 1.5528 -1.2721 6.4813 H 1 noname 0.0590 59 H28 0.0011 -9.3122 -1.6602 H 1 noname 0.0597 60 H29 1.1995 -8.0054 -1.5040 H 1 noname 0.0597 61 H30 1.6716 -10.7013 -2.8553 H 1 noname 0.0590 62 H31 2.8700 -9.3945 -2.6991 H 1 noname 0.0590 63 H32 -1.6061 0.3201 6.0822 H 1 noname 0.0529 64 H33 -0.7299 -0.5534 4.8026 H 1 noname 0.0529 65 H34 0.1586 0.4974 5.9316 H 1 noname 0.0529 66 H35 1.5897 -9.0379 -6.0016 H 1 noname 0.0529 67 H36 1.8483 -10.5873 -5.1646 H 1 noname 0.0529 68 H37 3.0467 -9.2805 -5.0084 H 1 noname 0.0529 @BOND 1 1 20 1 2 1 53 1 3 2 20 2 4 3 24 1 5 3 25 1 6 4 24 2 7 5 26 1 8 5 28 1 9 6 26 2 10 7 27 1 11 7 30 1 12 8 29 1 13 8 31 1 14 9 12 1 15 9 13 1 16 9 16 1 17 10 18 1 18 10 24 1 19 10 48 1 20 11 23 1 21 11 26 1 22 11 54 1 23 12 14 1 24 12 20 1 25 12 32 1 26 13 15 1 27 13 33 1 28 13 34 1 29 14 15 1 30 14 35 1 31 14 36 1 32 15 37 1 33 15 38 1 34 16 17 1 35 16 39 1 36 16 40 1 37 17 18 1 38 17 41 1 39 17 42 1 40 18 19 1 41 18 43 1 42 19 21 1 43 19 44 1 44 19 45 1 45 21 22 1 46 21 46 1 47 21 47 1 48 22 23 1 49 22 49 1 50 22 50 1 51 23 51 1 52 23 52 1 53 25 27 1 54 25 55 1 55 25 56 1 56 27 57 1 57 27 58 1 58 28 29 1 59 28 59 1 60 28 60 1 61 29 61 1 62 29 62 1 63 30 63 1 64 30 64 1 65 30 65 1 66 31 66 1 67 31 67 1 68 31 68 1 @SUBSTRUCTURE 1 noname 1