@MOLECULE 174531 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 5.9033 6.4421 -0.3908 O.2 1 noname -0.2875 2 C1 6.0375 5.2047 -0.2752 C.2 1 noname 0.0515 3 N1 5.3401 4.5391 0.6555 N.3 1 noname -0.0688 4 C2 6.9542 4.4846 -1.1542 C.3 1 noname 0.1198 5 C3 5.4915 3.1434 0.7859 C.3 1 noname 0.0279 6 O2 6.5521 4.6614 -2.5046 O.3 1 noname -0.3753 7 C4 4.6311 2.6589 1.8613 C.2 1 noname -0.0397 8 C5 7.4437 3.9610 -3.3595 C.3 1 noname 0.0362 9 C6 3.2933 2.2422 1.5992 C.2 1 noname -0.0251 10 C7 5.1060 2.5884 3.2089 C.2 1 noname -0.0427 11 C8 2.4492 1.7637 2.6697 C.2 1 noname -0.0272 12 C9 4.3105 2.1153 4.2990 C.2 1 noname -0.0505 13 C10 1.1033 1.4032 2.3554 C.2 1 noname 0.0303 14 C11 2.9785 1.6975 4.0170 C.2 1 noname -0.0332 15 N2 0.7832 0.9480 1.0901 N.2 1 noname -0.2030 16 C12 0.0469 1.5608 3.3131 C.2 1 noname -0.0090 17 C13 -0.4775 0.6453 0.6814 C.2 1 noname 0.0515 18 C14 -1.2593 1.2393 2.9522 C.2 1 noname -0.0133 19 N3 -0.7585 0.2694 -0.6050 N.2 1 noname -0.2299 20 C15 -1.5208 0.7744 1.6368 C.2 1 noname -0.0105 21 C16 -2.0339 -0.0214 -1.0161 C.2 1 noname 0.0954 22 C17 -2.8080 0.4536 1.1781 C.2 1 noname 0.0567 23 N4 -3.0054 0.0732 -0.0918 N.2 1 noname -0.2366 24 N5 -2.4666 -0.3666 -2.2700 N.3 1 noname -0.0528 25 N6 -3.9156 0.6103 1.8696 N.3 1 noname -0.0852 26 C18 -1.9856 0.3764 -3.4214 C.3 1 noname 0.0380 27 C19 -3.5412 -1.3503 -2.4097 C.3 1 noname 0.0299 28 C20 -4.4148 -0.4514 2.6895 C.3 1 noname 0.0365 29 C21 -4.6377 1.7984 1.5578 C.3 1 noname 0.0284 30 C22 -3.1444 0.7818 -4.3906 C.3 1 noname 0.0625 31 C23 -0.9564 -0.4194 -4.2407 C.3 1 noname -0.0468 32 C24 -4.7568 -0.7246 -3.1567 C.3 1 noname 0.0600 33 C25 -5.9860 -0.4821 2.7085 C.3 1 noname 0.0625 34 C26 -3.8907 -0.2830 4.1170 C.3 1 noname -0.0469 35 C27 -6.0067 1.3487 0.9442 C.3 1 noname 0.0599 36 O3 -4.4879 0.5167 -3.8816 O.3 1 noname -0.3783 37 O4 -6.6529 0.1884 1.5824 O.3 1 noname -0.3783 38 H1 4.7171 5.0750 1.2427 H 1 noname 0.1314 39 H2 7.9311 4.9592 -1.0614 H 1 noname 0.0664 40 H3 6.8418 3.4222 -0.9382 H 1 noname 0.0664 41 H4 5.1248 2.7100 -0.1446 H 1 noname 0.0483 42 H5 6.5235 2.9775 1.0949 H 1 noname 0.0483 43 H6 8.1584 3.3996 -2.7577 H 1 noname 0.0529 44 H7 6.8788 3.2730 -3.9885 H 1 noname 0.0529 45 H8 7.9784 4.6728 -3.9885 H 1 noname 0.0529 46 H9 2.9150 2.2896 0.5781 H 1 noname 0.0633 47 H10 6.1262 2.9117 3.4157 H 1 noname 0.0626 48 H11 4.7073 2.0745 5.3134 H 1 noname 0.0622 49 H12 2.3618 1.3257 4.8353 H 1 noname 0.0629 50 H13 0.2380 1.9273 4.3217 H 1 noname 0.0645 51 H14 -2.0600 1.3491 3.6836 H 1 noname 0.0632 52 H15 -1.5222 1.2365 -2.9380 H 1 noname 0.0493 53 H16 -3.1334 -2.1381 -3.0432 H 1 noname 0.0459 54 H17 -3.8598 -1.5790 -1.3927 H 1 noname 0.0459 55 H18 -4.0057 -1.3468 2.2216 H 1 noname 0.0492 56 H19 -4.8244 2.2908 2.5122 H 1 noname 0.0459 57 H20 -4.0562 2.3052 0.7877 H 1 noname 0.0459 58 H21 -3.1058 1.8660 -4.4963 H 1 noname 0.0582 59 H22 -3.0598 0.1449 -5.2711 H 1 noname 0.0582 60 H23 -0.2800 -0.9424 -3.5647 H 1 noname 0.0247 61 H24 -1.4742 -1.1440 -4.8691 H 1 noname 0.0247 62 H25 -0.3854 0.2641 -4.8691 H 1 noname 0.0247 63 H26 -5.0422 -1.4313 -3.9360 H 1 noname 0.0580 64 H27 -5.4782 -0.4355 -2.3924 H 1 noname 0.0580 65 H28 -6.2805 -1.5266 2.6068 H 1 noname 0.0582 66 H29 -6.3003 0.0903 3.5812 H 1 noname 0.0582 67 H30 -3.7272 -1.2644 4.5622 H 1 noname 0.0247 68 H31 -2.9502 0.2677 4.0962 H 1 noname 0.0247 69 H32 -4.6211 0.2677 4.7096 H 1 noname 0.0247 70 H33 -6.7062 2.1677 1.1117 H 1 noname 0.0580 71 H34 -5.7962 1.0107 -0.0705 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 9 11 1 11 10 12 2 12 11 13 1 13 11 14 2 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 3 38 1 43 4 39 1 44 4 40 1 45 5 41 1 46 5 42 1 47 8 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 10 47 1 52 12 48 1 53 14 49 1 54 16 50 1 55 18 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 @SUBSTRUCTURE 1 noname 1