@MOLECULE 73416090 66 68 1 SMALL USER_CHARGES @ATOM 1 O1 0.8234 -4.1591 -0.9966 O.3 1 noname -0.2058 2 O2 -1.8733 -0.5735 2.7009 O.3 1 noname -0.2091 3 O3 1.9587 -2.4624 -0.0678 O.2 1 noname -0.2567 4 O4 -2.9933 1.1069 1.6138 O.2 1 noname -0.2570 5 O5 2.7191 -3.2159 3.2983 O.3 1 noname -0.2257 6 O6 2.0078 -2.2017 4.8276 O.2 1 noname -0.2568 7 N1 -2.3295 -1.6305 -1.6620 N.3 1 noname -0.0460 8 N2 3.1256 -6.8407 -2.2040 N.3 1 noname -0.2997 9 N3 2.6050 -2.0592 3.8329 N.2 1 noname -0.2087 10 C1 -0.4271 -0.8181 0.0651 C.3 1 noname 0.0486 11 C2 -0.2441 -2.0609 -0.7583 C.2 1 noname 0.0728 12 C3 -1.8645 -0.5162 0.3329 C.2 1 noname 0.0725 13 C4 0.5109 -0.4687 1.2014 C.2 1 noname -0.0346 14 C5 -1.1684 -2.2986 -1.7509 C.2 1 noname -0.0548 15 C6 -2.7330 -0.8135 -0.6665 C.2 1 noname -0.0548 16 C7 0.8848 -2.8520 -0.6105 C.2 1 noname 0.1071 17 C8 0.9397 -1.4162 2.1764 C.2 1 noname -0.0028 18 C9 0.9824 0.8631 1.3454 C.2 1 noname -0.0560 19 C10 -1.1073 -3.2120 -2.9235 C.3 1 noname -0.0289 20 C11 -2.2649 0.0789 1.5503 C.2 1 noname 0.1060 21 C12 -4.1494 -0.4102 -0.7760 C.3 1 noname -0.0289 22 C13 1.8874 -6.0107 -2.2125 C.3 1 noname 0.0225 23 C14 1.9468 -5.0177 -1.0383 C.3 1 noname 0.0695 24 C15 2.0256 -1.1349 3.0591 C.2 1 noname 0.0201 25 C16 1.9447 1.2004 2.3013 C.2 1 noname -0.0447 26 C17 2.5081 0.2030 3.1037 C.2 1 noname -0.0103 27 C18 2.9575 -8.1054 -2.9780 C.3 1 noname 0.0232 28 C19 3.9779 -9.1465 -2.6788 C.2 1 noname -0.0487 29 C20 4.3734 -6.0678 -2.5837 C.3 1 noname -0.0129 30 C21 4.1433 -10.2201 -3.5736 C.2 1 noname -0.0531 31 C22 4.8331 -9.0589 -1.5514 C.2 1 noname -0.0531 32 C23 -2.2139 -0.3480 4.0811 C.3 1 noname 0.0457 33 C24 5.2024 -11.1312 -3.4065 C.2 1 noname -0.0595 34 C25 5.9780 -9.8665 -1.4799 C.2 1 noname -0.0595 35 C26 6.1469 -10.9319 -2.3808 C.2 1 noname -0.0613 36 H1 -0.1502 -0.0768 -0.7148 H 1 noname 0.0457 37 H2 -2.9515 -1.7857 -2.3705 H 1 noname 0.1335 38 H3 0.4890 -2.3231 2.1901 H 1 noname 0.0659 39 H4 0.5977 1.6148 0.7401 H 1 noname 0.0625 40 H5 -1.9232 -3.9336 -2.8852 H 1 noname 0.0290 41 H6 -1.3139 -2.6268 -3.8222 H 1 noname 0.0290 42 H7 -0.1726 -3.7805 -3.1165 H 1 noname 0.0290 43 H8 -4.7809 -1.2804 -0.9628 H 1 noname 0.0290 44 H9 -4.2771 0.2003 -1.6677 H 1 noname 0.0290 45 H10 -4.5739 0.1426 0.0699 H 1 noname 0.0290 46 H11 0.9889 -6.6057 -2.0549 H 1 noname 0.0454 47 H12 1.7714 -5.4975 -3.1710 H 1 noname 0.0454 48 H13 2.0370 -5.5215 -0.0800 H 1 noname 0.0586 49 H14 2.8331 -4.4156 -1.1934 H 1 noname 0.0586 50 H15 2.2411 2.1778 2.3851 H 1 noname 0.0623 51 H16 3.2573 0.4687 3.7643 H 1 noname 0.0656 52 H17 1.9735 -8.5477 -2.8048 H 1 noname 0.0481 53 H18 2.9969 -7.8412 -4.0354 H 1 noname 0.0481 54 H19 5.3015 -6.6106 -2.3459 H 1 noname 0.0394 55 H20 4.3490 -5.8392 -3.6491 H 1 noname 0.0394 56 H21 4.3753 -5.1283 -2.0311 H 1 noname 0.0394 57 H22 3.5153 -10.3268 -4.3810 H 1 noname 0.0626 58 H23 4.6706 -8.3559 -0.8195 H 1 noname 0.0626 59 H24 -1.6994 -1.0778 4.7063 H 1 noname 0.0536 60 H25 -3.2909 -0.4531 4.2114 H 1 noname 0.0536 61 H26 -1.9092 0.6576 4.3709 H 1 noname 0.0536 62 H27 5.3161 -11.9013 -4.0636 H 1 noname 0.0622 63 H28 6.6824 -9.6821 -0.7632 H 1 noname 0.0622 64 H29 6.9636 -11.5337 -2.3083 H 1 noname 0.0622 65 H30 3.2165 -3.1395 2.4574 H 1 noname 0.2597 66 H31 3.4821 -1.7639 4.0442 H 1 noname 0.2774 @BOND 1 1 16 1 2 1 23 1 3 2 20 1 4 2 32 1 5 3 16 2 6 4 20 2 7 5 9 1 8 5 65 1 9 6 9 2 10 7 14 1 11 7 15 1 12 7 37 1 13 8 22 1 14 8 27 1 15 8 29 1 16 9 24 1 17 9 66 1 18 10 11 1 19 10 12 1 20 10 13 1 21 10 36 1 22 11 14 2 23 11 16 1 24 12 15 2 25 12 20 1 26 13 17 2 27 13 18 1 28 14 19 1 29 15 21 1 30 17 24 1 31 17 38 1 32 18 25 2 33 18 39 1 34 19 40 1 35 19 41 1 36 19 42 1 37 21 43 1 38 21 44 1 39 21 45 1 40 22 23 1 41 22 46 1 42 22 47 1 43 23 48 1 44 23 49 1 45 24 26 2 46 25 26 1 47 25 50 1 48 26 51 1 49 27 28 1 50 27 52 1 51 27 53 1 52 28 30 2 53 28 31 1 54 29 54 1 55 29 55 1 56 29 56 1 57 30 33 1 58 30 57 1 59 31 34 2 60 31 58 1 61 32 59 1 62 32 60 1 63 32 61 1 64 33 35 2 65 33 62 1 66 34 35 1 67 34 63 1 68 35 64 1 @SUBSTRUCTURE 1 noname 1