@MOLECULE 50316289 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 11.7213 -6.8826 0.9031 O.2 1 noname -0.2745 2 C1 10.5879 -6.3707 1.0284 C.2 1 noname 0.0389 3 N1 10.4441 -5.2157 1.6924 N.3 1 noname -0.1342 4 N2 9.5166 -6.9769 0.4989 N.3 1 noname -0.0569 5 C2 9.2291 -4.6668 1.8268 C.2 1 noname -0.0033 6 C3 9.6542 -7.7631 -0.6635 C.3 1 noname 0.0275 7 C4 8.0888 -5.5334 1.8708 C.2 1 noname -0.0222 8 C5 9.1299 -3.2410 1.9198 C.2 1 noname -0.0222 9 C6 8.2911 -8.3367 -1.0556 C.3 1 noname 0.0593 10 C7 6.7963 -4.9444 2.0099 C.2 1 noname -0.0118 11 C8 7.8370 -2.6720 2.0575 C.2 1 noname -0.0118 12 O2 8.4296 -9.1284 -2.2262 O.3 1 noname -0.3832 13 C9 6.6546 -3.5123 2.0994 C.2 1 noname -0.0184 14 C10 7.1645 -9.6607 -2.5901 C.3 1 noname 0.0356 15 C11 5.3658 -2.9207 2.2370 C.2 1 noname 0.0746 16 N3 5.2711 -1.5582 2.2811 N.2 1 noname -0.2583 17 N4 4.2027 -3.6284 2.3601 N.2 1 noname -0.2427 18 C12 4.1246 -0.8691 2.4730 C.2 1 noname 0.0576 19 C13 3.0199 -2.9880 2.5422 C.2 1 noname 0.1132 20 N5 4.2294 0.4664 2.6125 N.3 1 noname -0.0868 21 C14 2.9431 -1.6098 2.6141 C.2 1 noname -0.0167 22 N6 1.7706 -3.4256 2.7142 N.3 1 noname 0.0477 23 C15 4.0387 1.3180 1.4588 C.3 1 noname 0.0281 24 C16 4.7345 0.9189 3.8849 C.3 1 noname 0.0281 25 C17 1.6333 -1.2427 2.8695 C.2 1 noname 0.0335 26 N7 0.9802 -2.4244 2.9268 N.2 1 noname -0.2883 27 C18 1.4107 -4.7990 2.5685 C.3 1 noname -0.0043 28 C19 5.0845 2.4779 1.4506 C.3 1 noname 0.0599 29 C20 6.1340 1.5309 3.5815 C.3 1 noname 0.0599 30 C21 1.7534 -5.6388 3.8624 C.3 1 noname -0.0195 31 C22 -0.0335 -4.9572 1.9643 C.3 1 noname -0.0195 32 O3 6.2507 2.2545 2.3080 O.3 1 noname -0.3786 33 C23 0.6315 -6.6176 4.3536 C.3 1 noname 0.0004 34 C24 -1.1071 -5.1274 3.0784 C.3 1 noname 0.0004 35 N8 -0.7799 -6.1651 4.1117 N.3 1 noname -0.2988 36 C25 -1.3988 -5.7977 5.3842 C.3 1 noname 0.0234 37 C26 -1.4046 -6.9548 6.2746 C.2 1 noname -0.0487 38 C27 -1.9462 -6.8475 7.5502 C.2 1 noname -0.0531 39 C28 -0.8685 -8.1638 5.8466 C.2 1 noname -0.0531 40 C29 -1.9516 -7.9492 8.3979 C.2 1 noname -0.0595 41 C30 -0.8740 -9.2654 6.6942 C.2 1 noname -0.0595 42 C31 -1.4155 -9.1581 7.9699 C.2 1 noname -0.0613 43 H1 11.2516 -4.7587 2.0915 H 1 noname 0.1384 44 H2 8.6295 -6.8449 0.9633 H 1 noname 0.1324 45 H3 9.9689 -7.0708 -1.4444 H 1 noname 0.0457 46 H4 10.3016 -8.5916 -0.3764 H 1 noname 0.0457 47 H5 8.2021 -6.6152 1.8003 H 1 noname 0.0639 48 H6 10.0150 -2.6056 1.8866 H 1 noname 0.0639 49 H7 7.9776 -9.0274 -0.2728 H 1 noname 0.0579 50 H8 7.6448 -7.5065 -1.3408 H 1 noname 0.0579 51 H9 5.9175 -5.5881 2.0477 H 1 noname 0.0630 52 H10 7.7520 -1.5878 2.1312 H 1 noname 0.0630 53 H11 6.5981 -9.8991 -1.6899 H 1 noname 0.0529 54 H12 6.6170 -8.9255 -3.1799 H 1 noname 0.0529 55 H13 7.3073 -10.5662 -3.1799 H 1 noname 0.0529 56 H14 4.2400 0.6804 0.5979 H 1 noname 0.0459 57 H15 3.0509 1.7595 1.5909 H 1 noname 0.0459 58 H16 4.0671 1.7147 4.2156 H 1 noname 0.0459 59 H17 4.8660 0.0276 4.4984 H 1 noname 0.0459 60 H18 1.2108 -0.2461 2.9969 H 1 noname 0.0865 61 H19 2.0966 -5.1463 1.7959 H 1 noname 0.0528 62 H20 5.4950 2.5273 0.4421 H 1 noname 0.0580 63 H21 4.5937 3.3501 1.8825 H 1 noname 0.0580 64 H22 6.3114 2.2929 4.3404 H 1 noname 0.0580 65 H23 6.8240 0.6933 3.4784 H 1 noname 0.0580 66 H24 2.5907 -6.2784 3.5834 H 1 noname 0.0299 67 H25 1.8687 -4.9088 4.6636 H 1 noname 0.0299 68 H26 -0.2641 -4.0171 1.4631 H 1 noname 0.0299 69 H27 -0.0326 -5.8897 1.4000 H 1 noname 0.0299 70 H28 0.7346 -7.5243 3.7575 H 1 noname 0.0431 71 H29 0.7216 -6.6657 5.4388 H 1 noname 0.0431 72 H30 -1.1338 -4.1850 3.6255 H 1 noname 0.0431 73 H31 -2.0060 -5.4965 2.5846 H 1 noname 0.0431 74 H32 -0.7528 -5.0502 5.8446 H 1 noname 0.0481 75 H33 -2.4410 -5.5603 5.1708 H 1 noname 0.0481 76 H34 -2.3666 -5.8995 7.8858 H 1 noname 0.0626 77 H35 -0.4438 -8.2479 4.8462 H 1 noname 0.0626 78 H36 -2.3763 -7.8650 9.3982 H 1 noname 0.0622 79 H37 -0.4536 -10.2134 6.3586 H 1 noname 0.0622 80 H38 -1.4198 -10.0219 8.6346 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 11 13 1 14 12 14 1 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 22 1 23 19 21 1 24 20 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 25 26 2 32 27 30 1 33 27 31 1 34 28 32 1 35 29 32 1 36 30 33 1 37 31 34 1 38 33 35 1 39 34 35 1 40 35 36 1 41 36 37 1 42 37 38 2 43 37 39 1 44 38 40 1 45 39 41 2 46 40 42 2 47 41 42 1 48 3 43 1 49 4 44 1 50 6 45 1 51 6 46 1 52 7 47 1 53 8 48 1 54 9 49 1 55 9 50 1 56 10 51 1 57 11 52 1 58 14 53 1 59 14 54 1 60 14 55 1 61 23 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 25 60 1 66 27 61 1 67 28 62 1 68 28 63 1 69 29 64 1 70 29 65 1 71 30 66 1 72 30 67 1 73 31 68 1 74 31 69 1 75 33 70 1 76 33 71 1 77 34 72 1 78 34 73 1 79 36 74 1 80 36 75 1 81 38 76 1 82 39 77 1 83 40 78 1 84 41 79 1 85 42 80 1 @SUBSTRUCTURE 1 noname 1