@MOLECULE 71587918 72 71 1 SMALL USER_CHARGES @ATOM 1 O1 -4.1299 2.3024 1.0791 O.2 1 noname -0.2968 2 O2 -4.9632 -5.0370 -2.2441 O.3 1 noname -0.3949 3 O3 -8.5649 -0.0023 -2.9797 O.3 1 noname -0.2148 4 O4 -8.2811 -2.1009 -2.2130 O.2 1 noname -0.2507 5 N1 -6.0221 -1.7319 -1.0025 N.3 1 noname -0.2904 6 N2 -3.7813 0.0944 1.2695 N.3 1 noname -0.0796 7 C1 4.8940 -1.5569 1.5944 C.3 1 noname -0.0533 8 C2 5.6486 -2.8819 1.7205 C.3 1 noname -0.0533 9 C3 3.3880 -1.8268 1.5841 C.3 1 noname -0.0533 10 C4 7.1546 -2.6120 1.7308 C.3 1 noname -0.0533 11 C5 2.6333 -0.5018 1.4580 C.3 1 noname -0.0533 12 C6 7.9093 -3.9369 1.8569 C.3 1 noname -0.0533 13 C7 1.1273 -0.7717 1.4477 C.3 1 noname -0.0533 14 C8 9.4153 -3.6671 1.8672 C.3 1 noname -0.0533 15 C9 0.3726 0.5532 1.3216 C.3 1 noname -0.0528 16 C10 10.1700 -4.9920 1.9933 C.3 1 noname -0.0533 17 C11 -1.1333 0.2834 1.3113 C.3 1 noname -0.0450 18 C12 11.6760 -4.7222 2.0036 C.3 1 noname -0.0535 19 C13 -1.8880 1.6083 1.1852 C.3 1 noname 0.0212 20 C14 12.4306 -6.0471 2.1297 C.3 1 noname -0.0561 21 C15 -3.3251 1.3508 1.1753 C.2 1 noname 0.0375 22 C16 -4.7562 -1.3646 -0.3701 C.3 1 noname 0.0119 23 C17 -5.0022 -0.2599 0.6596 C.3 1 noname 0.0155 24 C18 13.9366 -5.7772 2.1400 C.3 1 noname -0.0654 25 C19 -5.7871 -2.7875 -1.9864 C.3 1 noname 0.0221 26 C20 -6.5913 -0.5620 -1.6694 C.3 1 noname 0.0850 27 C21 -5.1914 -4.0118 -1.2885 C.3 1 noname 0.0559 28 C22 -7.8555 -0.9289 -2.3009 C.2 1 noname 0.1422 29 H1 5.1424 -0.9154 2.4399 H 1 noname 0.0266 30 H2 5.1808 -1.0623 0.6664 H 1 noname 0.0266 31 H3 5.3618 -3.3765 2.6485 H 1 noname 0.0266 32 H4 5.4003 -3.5234 0.8750 H 1 noname 0.0266 33 H5 3.1011 -2.3214 2.5121 H 1 noname 0.0266 34 H6 3.1396 -2.4683 0.7386 H 1 noname 0.0266 35 H7 7.4030 -1.9705 2.5763 H 1 noname 0.0266 36 H8 7.4415 -2.1174 0.8028 H 1 noname 0.0266 37 H9 2.8817 0.1397 2.3035 H 1 noname 0.0266 38 H10 2.9201 -0.0072 0.5300 H 1 noname 0.0266 39 H11 7.6225 -4.4316 2.7849 H 1 noname 0.0266 40 H12 7.6609 -4.5785 1.0114 H 1 noname 0.0266 41 H13 0.8405 -1.2663 2.3757 H 1 noname 0.0266 42 H14 0.8789 -1.4132 0.6022 H 1 noname 0.0266 43 H15 9.6637 -3.0256 2.7127 H 1 noname 0.0266 44 H16 9.7021 -3.1724 0.9392 H 1 noname 0.0266 45 H17 0.6210 1.1948 2.1671 H 1 noname 0.0267 46 H18 0.6595 1.0479 0.3936 H 1 noname 0.0267 47 H19 9.8831 -5.4866 2.9213 H 1 noname 0.0266 48 H20 9.9216 -5.6335 1.1478 H 1 noname 0.0266 49 H21 -1.4202 -0.2113 2.2393 H 1 noname 0.0271 50 H22 -1.3817 -0.3581 0.4658 H 1 noname 0.0271 51 H23 11.9243 -4.0806 2.8491 H 1 noname 0.0266 52 H24 11.9628 -4.2275 1.0756 H 1 noname 0.0266 53 H25 -1.6396 2.2498 2.0307 H 1 noname 0.0361 54 H26 -1.6012 2.1029 0.2572 H 1 noname 0.0361 55 H27 12.1438 -6.5417 3.0577 H 1 noname 0.0264 56 H28 12.1823 -6.6886 1.2842 H 1 noname 0.0264 57 H29 -4.3319 -2.2368 0.1271 H 1 noname 0.0444 58 H30 -4.0616 -1.0054 -1.1293 H 1 noname 0.0444 59 H31 -5.6969 -0.6191 1.4189 H 1 noname 0.0446 60 H32 -5.4266 0.6123 0.1624 H 1 noname 0.0446 61 H33 -3.2716 -0.5714 1.7573 H 1 noname 0.1310 62 H34 14.4743 -6.7211 2.2298 H 1 noname 0.0230 63 H35 14.1850 -5.1357 2.9855 H 1 noname 0.0230 64 H36 14.2235 -5.2826 1.2120 H 1 noname 0.0230 65 H37 -6.7309 -3.0614 -2.4579 H 1 noname 0.0454 66 H38 -5.0924 -2.4283 -2.7457 H 1 noname 0.0454 67 H39 -6.7666 0.2249 -0.9358 H 1 noname 0.0538 68 H40 -5.8967 -0.2028 -2.4286 H 1 noname 0.0538 69 H41 -5.8861 -4.3710 -0.5292 H 1 noname 0.0576 70 H42 -4.2476 -3.7379 -0.8170 H 1 noname 0.0576 71 H43 -4.5816 -5.8212 -1.7971 H 1 noname 0.2100 72 H44 -9.1268 -0.2725 -3.7357 H 1 noname 0.2213 @BOND 1 1 21 2 2 2 27 1 3 2 71 1 4 3 28 1 5 3 72 1 6 4 28 2 7 5 22 1 8 5 25 1 9 5 26 1 10 6 21 1 11 6 23 1 12 6 61 1 13 7 8 1 14 7 9 1 15 7 29 1 16 7 30 1 17 8 10 1 18 8 31 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 12 1 24 10 35 1 25 10 36 1 26 11 13 1 27 11 37 1 28 11 38 1 29 12 14 1 30 12 39 1 31 12 40 1 32 13 15 1 33 13 41 1 34 13 42 1 35 14 16 1 36 14 43 1 37 14 44 1 38 15 17 1 39 15 45 1 40 15 46 1 41 16 18 1 42 16 47 1 43 16 48 1 44 17 19 1 45 17 49 1 46 17 50 1 47 18 20 1 48 18 51 1 49 18 52 1 50 19 21 1 51 19 53 1 52 19 54 1 53 20 24 1 54 20 55 1 55 20 56 1 56 22 23 1 57 22 57 1 58 22 58 1 59 23 59 1 60 23 60 1 61 24 62 1 62 24 63 1 63 24 64 1 64 25 27 1 65 25 65 1 66 25 66 1 67 26 28 1 68 26 67 1 69 26 68 1 70 27 69 1 71 27 70 1 @SUBSTRUCTURE 1 noname 1