@MOLECULE 35580 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 11.7213 -6.8826 0.9031 O.2 1 noname -0.2749 2 C1 10.5879 -6.3707 1.0284 C.2 1 noname 0.0375 3 N1 10.4441 -5.2157 1.6924 N.3 1 noname -0.1344 4 N2 9.5166 -6.9769 0.4989 N.3 1 noname -0.0607 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 -0.0076 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 6.7963 -4.9444 2.0099 C.2 1 noname -0.0118 10 C7 7.8370 -2.6720 2.0575 C.2 1 noname -0.0118 11 C8 6.6546 -3.5123 2.0994 C.2 1 noname -0.0184 12 C9 5.3658 -2.9207 2.2370 C.2 1 noname 0.0746 13 N3 5.2711 -1.5582 2.2811 N.2 1 noname -0.2583 14 N4 4.2027 -3.6284 2.3601 N.2 1 noname -0.2427 15 C10 4.1246 -0.8691 2.4730 C.2 1 noname 0.0576 16 C11 3.0199 -2.9880 2.5422 C.2 1 noname 0.1132 17 N5 4.2294 0.4664 2.6125 N.3 1 noname -0.0868 18 C12 2.9431 -1.6098 2.6141 C.2 1 noname -0.0167 19 N6 1.7706 -3.4256 2.7142 N.3 1 noname 0.0477 20 C13 4.0387 1.3180 1.4588 C.3 1 noname 0.0281 21 C14 4.7345 0.9189 3.8849 C.3 1 noname 0.0281 22 C15 1.6333 -1.2427 2.8695 C.2 1 noname 0.0335 23 N7 0.9802 -2.4244 2.9268 N.2 1 noname -0.2883 24 C16 1.4107 -4.7990 2.5685 C.3 1 noname -0.0043 25 C17 5.0845 2.4779 1.4506 C.3 1 noname 0.0599 26 C18 6.1340 1.5309 3.5815 C.3 1 noname 0.0599 27 C19 1.7534 -5.6388 3.8624 C.3 1 noname -0.0195 28 C20 -0.0335 -4.9572 1.9643 C.3 1 noname -0.0195 29 O2 6.2507 2.2545 2.3080 O.3 1 noname -0.3786 30 C21 0.6315 -6.6176 4.3536 C.3 1 noname 0.0004 31 C22 -1.1071 -5.1274 3.0784 C.3 1 noname 0.0004 32 N8 -0.7799 -6.1651 4.1117 N.3 1 noname -0.2988 33 C23 -1.3988 -5.7977 5.3842 C.3 1 noname 0.0234 34 C24 -1.4046 -6.9548 6.2746 C.2 1 noname -0.0487 35 C25 -1.9462 -6.8475 7.5502 C.2 1 noname -0.0531 36 C26 -0.8685 -8.1638 5.8466 C.2 1 noname -0.0531 37 C27 -1.9516 -7.9492 8.3979 C.2 1 noname -0.0595 38 C28 -0.8740 -9.2654 6.6942 C.2 1 noname -0.0595 39 C29 -1.4155 -9.1581 7.9699 C.2 1 noname -0.0613 40 H1 11.2516 -4.7587 2.0915 H 1 noname 0.1384 41 H2 8.6295 -6.8449 0.9633 H 1 noname 0.1320 42 H3 9.6223 -8.8188 -0.3940 H 1 noname 0.0397 43 H4 8.8395 -7.5391 -1.3521 H 1 noname 0.0397 44 H5 10.6072 -7.5391 -1.1429 H 1 noname 0.0397 45 H6 8.2021 -6.6152 1.8003 H 1 noname 0.0639 46 H7 10.0150 -2.6056 1.8866 H 1 noname 0.0639 47 H8 5.9175 -5.5881 2.0477 H 1 noname 0.0630 48 H9 7.7520 -1.5878 2.1312 H 1 noname 0.0630 49 H10 4.2400 0.6804 0.5979 H 1 noname 0.0459 50 H11 3.0509 1.7595 1.5909 H 1 noname 0.0459 51 H12 4.0671 1.7147 4.2156 H 1 noname 0.0459 52 H13 4.8660 0.0276 4.4984 H 1 noname 0.0459 53 H14 1.2108 -0.2461 2.9969 H 1 noname 0.0865 54 H15 2.0966 -5.1463 1.7959 H 1 noname 0.0528 55 H16 5.4950 2.5273 0.4421 H 1 noname 0.0580 56 H17 4.5937 3.3501 1.8825 H 1 noname 0.0580 57 H18 6.3114 2.2929 4.3404 H 1 noname 0.0580 58 H19 6.8240 0.6933 3.4784 H 1 noname 0.0580 59 H20 2.5907 -6.2784 3.5834 H 1 noname 0.0299 60 H21 1.8687 -4.9088 4.6636 H 1 noname 0.0299 61 H22 -0.2641 -4.0171 1.4631 H 1 noname 0.0299 62 H23 -0.0326 -5.8897 1.4000 H 1 noname 0.0299 63 H24 0.7346 -7.5243 3.7575 H 1 noname 0.0431 64 H25 0.7216 -6.6657 5.4388 H 1 noname 0.0431 65 H26 -1.1338 -4.1850 3.6255 H 1 noname 0.0431 66 H27 -2.0060 -5.4965 2.5846 H 1 noname 0.0431 67 H28 -0.7528 -5.0502 5.8446 H 1 noname 0.0481 68 H29 -2.4410 -5.5603 5.1708 H 1 noname 0.0481 69 H30 -2.3666 -5.8995 7.8858 H 1 noname 0.0626 70 H31 -0.4438 -8.2479 4.8462 H 1 noname 0.0626 71 H32 -2.3763 -7.8650 9.3982 H 1 noname 0.0622 72 H33 -0.4536 -10.2134 6.3586 H 1 noname 0.0622 73 H34 -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 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 1 35 30 32 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 3 40 1 46 4 41 1 47 6 42 1 48 6 43 1 49 6 44 1 50 7 45 1 51 8 46 1 52 9 47 1 53 10 48 1 54 20 49 1 55 20 50 1 56 21 51 1 57 21 52 1 58 22 53 1 59 24 54 1 60 25 55 1 61 25 56 1 62 26 57 1 63 26 58 1 64 27 59 1 65 27 60 1 66 28 61 1 67 28 62 1 68 30 63 1 69 30 64 1 70 31 65 1 71 31 66 1 72 33 67 1 73 33 68 1 74 35 69 1 75 36 70 1 76 37 71 1 77 38 72 1 78 39 73 1 @SUBSTRUCTURE 1 noname 1