@MOLECULE 35584 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 1.3073 -1.4675 5.1132 O.2 1 noname -0.2912 2 C1 1.9661 -1.9614 4.1726 C.2 1 noname -0.0337 3 N1 1.7604 -1.5406 2.9171 N.3 1 noname -0.0621 4 N2 2.8781 -2.9115 4.4198 N.3 1 noname -0.0662 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 -0.0048 8 C5 4.0135 -3.0313 3.5924 C.3 1 noname -0.0048 9 C6 2.6769 -1.2506 0.5305 C.3 1 noname -0.0190 10 C7 0.1886 -0.4767 1.2015 C.3 1 noname -0.0190 11 C8 1.3697 -0.4574 0.1767 C.3 1 noname 0.0498 12 N3 1.7199 0.8637 -0.2456 N.3 1 noname 0.0477 13 N4 1.6647 1.9684 0.4527 N.2 1 noname -0.2883 14 C9 2.1662 1.1379 -1.4773 C.2 1 noname 0.1132 15 C10 2.0513 3.0348 -0.2864 C.2 1 noname 0.0335 16 N5 2.4438 0.3395 -2.5499 N.2 1 noname -0.2427 17 C11 2.3645 2.5051 -1.5343 C.2 1 noname -0.0167 18 C12 2.9099 0.8604 -3.7284 C.2 1 noname 0.0746 19 C13 2.8418 3.0488 -2.7390 C.2 1 noname 0.0576 20 N6 3.0657 2.2084 -3.7713 N.2 1 noname -0.2583 21 C14 3.2562 0.1008 -4.8879 C.2 1 noname -0.0184 22 N7 3.2240 4.3222 -2.9299 N.3 1 noname -0.0868 23 C15 3.8090 0.7410 -6.0653 C.2 1 noname -0.0118 24 C16 3.0443 -1.3197 -4.8797 C.2 1 noname -0.0118 25 C17 2.2996 5.3428 -3.3557 C.3 1 noname 0.0281 26 C18 4.6427 4.5643 -2.9018 C.3 1 noname 0.0281 27 C19 4.1354 -0.0231 -7.2215 C.2 1 noname -0.0222 28 C20 3.3654 -2.0994 -6.0290 C.2 1 noname -0.0222 29 C21 2.8865 6.2852 -4.4700 C.3 1 noname 0.0599 30 C22 5.1141 4.9973 -4.3237 C.3 1 noname 0.0599 31 C23 3.9023 -1.4374 -7.1782 C.2 1 noname -0.0033 32 O2 4.1688 5.8593 -5.0497 O.3 1 noname -0.3786 33 N8 4.2001 -2.1701 -8.2600 N.3 1 noname -0.1344 34 C24 4.1196 -1.6249 -9.4814 C.2 1 noname 0.0375 35 O3 4.3973 -2.3084 -10.4904 O.2 1 noname -0.2749 36 N9 3.7414 -0.3470 -9.6210 N.3 1 noname -0.0607 37 C25 3.6568 0.2268 -10.9063 C.3 1 noname -0.0076 38 H1 3.5668 -2.2443 2.1921 H 1 noname 0.0436 39 H2 1.9959 -3.0249 1.4940 H 1 noname 0.0436 40 H3 -0.1046 -0.7220 3.2995 H 1 noname 0.0436 41 H4 1.2667 0.4674 2.7808 H 1 noname 0.0436 42 H5 2.7594 -4.8212 5.1545 H 1 noname 0.0399 43 H6 3.4845 -3.6167 6.2462 H 1 noname 0.0399 44 H7 1.7274 -3.6167 5.9623 H 1 noname 0.0399 45 H8 4.9058 -3.1254 4.2112 H 1 noname 0.0399 46 H9 3.9128 -3.9156 2.9631 H 1 noname 0.0399 47 H10 4.0995 -2.1455 2.9631 H 1 noname 0.0399 48 H11 3.4281 -0.4987 0.7725 H 1 noname 0.0299 49 H12 2.8429 -1.9403 -0.2970 H 1 noname 0.0299 50 H13 -0.3289 -1.4265 1.0671 H 1 noname 0.0299 51 H14 -0.3522 0.4613 1.0755 H 1 noname 0.0299 52 H15 0.9309 -0.9261 -0.7042 H 1 noname 0.0528 53 H16 2.0991 4.0723 0.0444 H 1 noname 0.0865 54 H17 3.9825 1.8170 -6.0814 H 1 noname 0.0630 55 H18 2.6368 -1.8094 -3.9952 H 1 noname 0.0630 56 H19 1.4707 4.7885 -3.7961 H 1 noname 0.0459 57 H20 2.1377 5.9483 -2.4640 H 1 noname 0.0459 58 H21 4.7805 5.4081 -2.2258 H 1 noname 0.0459 59 H22 5.0976 3.6010 -2.6709 H 1 noname 0.0459 60 H23 4.5489 0.4575 -8.1082 H 1 noname 0.0639 61 H24 3.2041 -3.1774 -6.0290 H 1 noname 0.0639 62 H25 2.1915 6.2516 -5.3090 H 1 noname 0.0580 63 H26 3.1152 7.2365 -3.9896 H 1 noname 0.0580 64 H27 5.9991 5.6184 -4.1859 H 1 noname 0.0580 65 H28 5.1732 4.0901 -4.9251 H 1 noname 0.0580 66 H29 4.4851 -3.1333 -8.1547 H 1 noname 0.1384 67 H30 3.5261 0.1698 -8.7804 H 1 noname 0.1320 68 H31 3.6075 -0.5642 -11.6547 H 1 noname 0.0397 69 H32 2.7606 0.8440 -10.9703 H 1 noname 0.0397 70 H33 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 4 8 1 8 5 9 1 9 6 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 21 23 2 26 21 24 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 2 31 25 29 1 32 26 30 1 33 27 31 2 34 28 31 1 35 29 32 1 36 30 32 1 37 31 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 36 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 8 47 1 52 9 48 1 53 9 49 1 54 10 50 1 55 10 51 1 56 11 52 1 57 15 53 1 58 23 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 27 60 1 65 28 61 1 66 29 62 1 67 29 63 1 68 30 64 1 69 30 65 1 70 33 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 37 70 1 @SUBSTRUCTURE 1 noname 1