@MOLECULE 115973 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 2.9920 -0.5129 3.5755 O.2 1 noname -0.2948 2 C1 2.9823 0.4295 2.7544 C.2 1 noname 0.0155 3 N1 2.1641 0.3563 1.5227 N.3 1 noname -0.0675 4 C2 3.7945 1.6579 2.9888 C.2 1 noname -0.0086 5 C3 3.0050 -0.0077 0.3471 C.3 1 noname 0.0112 6 C4 1.0362 -0.5890 1.7214 C.3 1 noname 0.0112 7 C5 4.5508 1.7151 4.1959 C.2 1 noname -0.0069 8 C6 3.8460 2.6984 2.0020 C.2 1 noname -0.0110 9 C7 2.1847 0.0062 -0.9662 C.3 1 noname 0.0147 10 C8 0.0041 -0.3133 0.5960 C.3 1 noname 0.0147 11 C9 5.4342 2.8223 4.3645 C.2 1 noname -0.0240 12 C10 4.4260 0.6812 5.2192 C.3 1 noname 0.0087 13 C11 4.7332 3.7821 2.1993 C.2 1 noname -0.0274 14 C12 0.6251 -0.1723 -0.8441 C.3 1 noname 0.1705 15 C13 5.5635 3.8612 3.3702 C.2 1 noname -0.0147 16 O2 0.2777 -1.4026 -1.5474 O.3 1 noname -0.3496 17 O3 0.1033 1.0596 -1.4355 O.3 1 noname -0.3496 18 C14 6.4576 5.0253 3.4461 C.2 1 noname 0.0474 19 C15 0.0974 -1.2666 -2.9801 C.3 1 noname 0.0523 20 C16 -1.0846 0.9017 -2.2485 C.3 1 noname 0.0523 21 N2 6.5486 5.8878 2.3660 N.2 1 noname -0.2232 22 C17 7.2492 5.3581 4.6011 C.2 1 noname 0.0397 23 C18 -0.9285 -0.1700 -3.3567 C.3 1 noname -0.0057 24 C19 7.3043 7.0221 2.3215 C.2 1 noname 0.0453 25 C20 7.2734 4.6318 5.6850 C.1 1 noname -0.0102 26 C21 8.0319 6.5391 4.5544 C.2 1 noname 0.0368 27 N3 8.0300 7.3194 3.4333 N.2 1 noname -0.2318 28 C22 7.2505 3.9235 6.6364 C.1 1 noname -0.0269 29 C23 8.8418 6.9223 5.7071 C.3 1 noname 0.0467 30 C24 7.2244 3.1736 7.6684 C.2 1 noname -0.0258 31 C25 10.3146 6.9858 5.2973 C.3 1 noname -0.0597 32 C26 5.9967 2.9616 8.3642 C.2 1 noname 0.0129 33 C27 8.4396 2.5644 8.1235 C.2 1 noname -0.0243 34 N4 6.0355 2.1523 9.4815 N.2 1 noname -0.2633 35 C28 8.4471 1.7299 9.2864 C.2 1 noname -0.0315 36 C29 7.1963 1.5473 9.9487 C.2 1 noname 0.0173 37 N5 7.1398 0.7766 11.0434 N.3 1 noname -0.1209 38 H1 3.7522 0.7817 0.2648 H 1 noname 0.0437 39 H2 3.3173 -1.0380 0.5172 H 1 noname 0.0437 40 H3 1.4399 -1.5901 1.5699 H 1 noname 0.0437 41 H4 0.5747 -0.3258 2.6732 H 1 noname 0.0437 42 H5 3.2178 2.6659 1.1119 H 1 noname 0.0631 43 H6 2.3311 1.0063 -1.3741 H 1 noname 0.0335 44 H7 2.5338 -0.8650 -1.5205 H 1 noname 0.0335 45 H8 -0.6309 -1.1986 0.5630 H 1 noname 0.0335 46 H9 -0.4283 0.6590 0.8322 H 1 noname 0.0335 47 H10 6.0266 2.8758 5.2780 H 1 noname 0.0632 48 H11 4.4813 1.1391 6.2069 H 1 noname 0.0280 49 H12 3.4682 0.1731 5.1074 H 1 noname 0.0280 50 H13 5.2354 -0.0402 5.1074 H 1 noname 0.0280 51 H14 4.7774 4.5642 1.4414 H 1 noname 0.0629 52 H15 1.0688 -0.9424 -3.3535 H 1 noname 0.0568 53 H16 -0.3184 -2.2219 -3.3005 H 1 noname 0.0568 54 H17 -1.8468 0.5425 -1.5570 H 1 noname 0.0568 55 H18 -1.2093 1.8639 -2.7451 H 1 noname 0.0568 56 H19 -0.5145 0.3471 -4.2222 H 1 noname 0.0313 57 H20 -1.8935 -0.6714 -3.4315 H 1 noname 0.0313 58 H21 7.3272 7.6612 1.4388 H 1 noname 0.1061 59 H22 8.5295 7.9329 5.9703 H 1 noname 0.0329 60 H23 8.7359 6.1135 6.4301 H 1 noname 0.0329 61 H24 10.9393 7.0127 6.1900 H 1 noname 0.0234 62 H25 10.5651 6.1058 4.7049 H 1 noname 0.0234 63 H26 10.4884 7.8841 4.7049 H 1 noname 0.0234 64 H27 5.0527 3.4067 8.0499 H 1 noname 0.0853 65 H28 9.3681 2.7377 7.5793 H 1 noname 0.0637 66 H29 9.3596 1.2571 9.6495 H 1 noname 0.0656 67 H30 7.9920 0.4862 11.5011 H 1 noname 0.1257 68 H31 6.2449 0.4862 11.4109 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 23 1 26 21 24 1 27 22 25 1 28 22 26 2 29 24 27 2 30 25 28 3 31 26 29 1 32 26 27 1 33 28 30 1 34 29 31 1 35 30 32 2 36 30 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 10 46 1 51 11 47 1 52 12 48 1 53 12 49 1 54 12 50 1 55 13 51 1 56 19 52 1 57 19 53 1 58 20 54 1 59 20 55 1 60 23 56 1 61 23 57 1 62 24 58 1 63 29 59 1 64 29 60 1 65 31 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 33 65 1 70 35 66 1 71 37 67 1 72 37 68 1 @SUBSTRUCTURE 1 noname 1