@MOLECULE 35583 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 1.3073 -1.4675 5.1132 O.2 1 noname -0.2924 2 C1 1.9661 -1.9614 4.1726 C.2 1 noname -0.0370 3 N1 1.7604 -1.5406 2.9171 N.3 1 noname -0.0631 4 N2 2.8781 -2.9115 4.4198 N.3 1 noname -0.0740 5 C2 2.5568 -2.1403 1.7955 C.3 1 noname 0.0089 6 C3 0.7369 -0.4764 2.6517 C.3 1 noname 0.0089 7 C4 2.7024 -3.7915 5.5074 C.3 1 noname -0.0076 8 C5 2.6769 -1.2506 0.5305 C.3 1 noname -0.0190 9 C6 0.1886 -0.4767 1.2015 C.3 1 noname -0.0190 10 C7 1.3697 -0.4574 0.1767 C.3 1 noname 0.0498 11 N3 1.7199 0.8637 -0.2456 N.3 1 noname 0.0477 12 N4 1.6647 1.9684 0.4527 N.2 1 noname -0.2883 13 C8 2.1662 1.1379 -1.4773 C.2 1 noname 0.1132 14 C9 2.0513 3.0348 -0.2864 C.2 1 noname 0.0335 15 N5 2.4438 0.3395 -2.5499 N.2 1 noname -0.2427 16 C10 2.3645 2.5051 -1.5343 C.2 1 noname -0.0167 17 C11 2.9099 0.8604 -3.7284 C.2 1 noname 0.0746 18 C12 2.8418 3.0488 -2.7390 C.2 1 noname 0.0576 19 N6 3.0657 2.2084 -3.7713 N.2 1 noname -0.2583 20 C13 3.2562 0.1008 -4.8879 C.2 1 noname -0.0184 21 N7 3.2240 4.3222 -2.9299 N.3 1 noname -0.0868 22 C14 3.8090 0.7410 -6.0653 C.2 1 noname -0.0118 23 C15 3.0443 -1.3197 -4.8797 C.2 1 noname -0.0118 24 C16 2.2996 5.3428 -3.3557 C.3 1 noname 0.0281 25 C17 4.6427 4.5643 -2.9018 C.3 1 noname 0.0281 26 C18 4.1354 -0.0231 -7.2215 C.2 1 noname -0.0222 27 C19 3.3654 -2.0994 -6.0290 C.2 1 noname -0.0222 28 C20 2.8865 6.2852 -4.4700 C.3 1 noname 0.0599 29 C21 5.1141 4.9973 -4.3237 C.3 1 noname 0.0599 30 C22 3.9023 -1.4374 -7.1782 C.2 1 noname -0.0033 31 O2 4.1688 5.8593 -5.0497 O.3 1 noname -0.3786 32 N8 4.2001 -2.1701 -8.2600 N.3 1 noname -0.1344 33 C23 4.1196 -1.6249 -9.4814 C.2 1 noname 0.0375 34 O3 4.3973 -2.3084 -10.4904 O.2 1 noname -0.2749 35 N9 3.7414 -0.3470 -9.6210 N.3 1 noname -0.0607 36 C24 3.6568 0.2268 -10.9063 C.3 1 noname -0.0076 37 H1 3.6763 -2.9630 3.8031 H 1 noname 0.1320 38 H2 3.5668 -2.2443 2.1921 H 1 noname 0.0436 39 H3 1.9959 -3.0249 1.4940 H 1 noname 0.0436 40 H4 -0.1046 -0.7220 3.2995 H 1 noname 0.0436 41 H5 1.2667 0.4674 2.7808 H 1 noname 0.0436 42 H6 2.7594 -4.8212 5.1545 H 1 noname 0.0397 43 H7 3.4845 -3.6167 6.2462 H 1 noname 0.0397 44 H8 1.7274 -3.6167 5.9623 H 1 noname 0.0397 45 H9 3.4281 -0.4987 0.7725 H 1 noname 0.0299 46 H10 2.8429 -1.9403 -0.2970 H 1 noname 0.0299 47 H11 -0.3289 -1.4265 1.0671 H 1 noname 0.0299 48 H12 -0.3522 0.4613 1.0755 H 1 noname 0.0299 49 H13 0.9309 -0.9261 -0.7042 H 1 noname 0.0528 50 H14 2.0991 4.0723 0.0444 H 1 noname 0.0865 51 H15 3.9825 1.8170 -6.0814 H 1 noname 0.0630 52 H16 2.6368 -1.8094 -3.9952 H 1 noname 0.0630 53 H17 1.4707 4.7885 -3.7961 H 1 noname 0.0459 54 H18 2.1377 5.9483 -2.4640 H 1 noname 0.0459 55 H19 4.7805 5.4081 -2.2258 H 1 noname 0.0459 56 H20 5.0976 3.6010 -2.6709 H 1 noname 0.0459 57 H21 4.5489 0.4575 -8.1082 H 1 noname 0.0639 58 H22 3.2041 -3.1774 -6.0290 H 1 noname 0.0639 59 H23 2.1915 6.2516 -5.3090 H 1 noname 0.0580 60 H24 3.1152 7.2365 -3.9896 H 1 noname 0.0580 61 H25 5.9991 5.6184 -4.1859 H 1 noname 0.0580 62 H26 5.1732 4.0901 -4.9251 H 1 noname 0.0580 63 H27 4.4851 -3.1333 -8.1547 H 1 noname 0.1384 64 H28 3.5261 0.1698 -8.7804 H 1 noname 0.1320 65 H29 3.6075 -0.5642 -11.6547 H 1 noname 0.0397 66 H30 2.7606 0.8440 -10.9703 H 1 noname 0.0397 67 H31 4.5368 0.8440 -11.0873 H 1 noname 0.0397 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 29 31 1 36 30 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 7 44 1 49 8 45 1 50 8 46 1 51 9 47 1 52 9 48 1 53 10 49 1 54 14 50 1 55 22 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 29 61 1 66 29 62 1 67 32 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 36 67 1 @SUBSTRUCTURE 1 noname 1