@MOLECULE 115974 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 2.8023 -0.6091 6.0585 O.2 1 noname -0.2948 2 C1 2.4634 0.2725 5.2398 C.2 1 noname 0.0154 3 N1 3.1425 1.6079 5.2762 N.3 1 noname -0.0676 4 C2 1.4036 -0.0226 4.2580 C.2 1 noname -0.0086 5 C3 3.3825 2.0314 6.6886 C.3 1 noname 0.0085 6 C4 2.6769 2.7377 4.3998 C.3 1 noname 0.0085 7 C5 1.8187 -0.7708 3.1207 C.2 1 noname -0.0069 8 C6 0.0562 0.4199 4.4660 C.2 1 noname -0.0110 9 C7 2.0853 2.5760 7.3661 C.3 1 noname -0.0133 10 C8 1.3956 3.4583 4.9256 C.3 1 noname -0.0133 11 C9 0.8518 -1.0572 2.1237 C.2 1 noname -0.0240 12 C10 3.1981 -1.2294 2.9846 C.3 1 noname 0.0087 13 C11 -0.9016 0.1258 3.4496 C.2 1 noname -0.0274 14 C12 1.3916 3.6539 6.4764 C.3 1 noname 0.0597 15 C13 -0.5046 -0.6161 2.2624 C.2 1 noname -0.0147 16 O2 0.0590 3.8519 6.9252 O.3 1 noname -0.3812 17 C14 -1.4503 -0.8912 1.1985 C.2 1 noname 0.0474 18 C15 0.0746 4.2912 8.2754 C.3 1 noname 0.0359 19 N2 -2.4545 0.0375 1.0730 N.2 1 noname -0.2232 20 C16 -1.4247 -2.0085 0.2828 C.2 1 noname 0.0397 21 C17 -3.4547 -0.0319 0.1465 C.2 1 noname 0.0453 22 C18 -0.5578 -3.0085 0.2108 C.1 1 noname -0.0102 23 C19 -2.4668 -2.0602 -0.6589 C.2 1 noname 0.0368 24 N3 -3.4305 -1.0999 -0.7021 N.2 1 noname -0.2318 25 C20 0.2110 -3.9335 0.1123 C.1 1 noname -0.0269 26 C21 -2.5167 -3.1666 -1.6103 C.3 1 noname 0.0467 27 C22 1.0671 -4.9480 0.0181 C.2 1 noname -0.0258 28 C23 -3.8268 -3.9359 -1.4295 C.3 1 noname -0.0597 29 C24 2.2744 -4.9377 0.7840 C.2 1 noname 0.0129 30 C25 0.8070 -6.0684 -0.8404 C.2 1 noname -0.0243 31 N4 3.1268 -6.0168 0.6506 N.2 1 noname -0.2633 32 C26 1.7018 -7.1718 -0.9623 C.2 1 noname -0.0315 33 C27 2.8836 -7.0985 -0.1735 C.2 1 noname 0.0173 34 N5 3.7764 -8.0961 -0.2310 N.3 1 noname -0.1209 35 H1 3.6624 1.1218 7.2200 H 1 noname 0.0436 36 H2 4.0835 2.8638 6.6261 H 1 noname 0.0436 37 H3 3.4815 3.4724 4.4320 H 1 noname 0.0436 38 H4 2.4038 2.2696 3.4540 H 1 noname 0.0436 39 H5 -0.2306 0.9620 5.3671 H 1 noname 0.0631 40 H6 1.3935 1.7358 7.4265 H 1 noname 0.0306 41 H7 2.4036 3.0863 8.2751 H 1 noname 0.0306 42 H8 1.4178 4.4600 4.4965 H 1 noname 0.0306 43 H9 0.5638 2.7893 4.7050 H 1 noname 0.0306 44 H10 1.1542 -1.6221 1.2419 H 1 noname 0.0632 45 H11 3.6323 -1.3738 3.9739 H 1 noname 0.0280 46 H12 3.2151 -2.1730 2.4391 H 1 noname 0.0280 47 H13 3.7768 -0.4839 2.4391 H 1 noname 0.0280 48 H14 -1.9292 0.4654 3.5791 H 1 noname 0.0629 49 H15 1.9380 4.5792 6.6592 H 1 noname 0.0603 50 H16 0.0822 3.4264 8.9388 H 1 noname 0.0529 51 H17 0.9667 4.8922 8.4517 H 1 noname 0.0529 52 H18 -0.8132 4.8922 8.4722 H 1 noname 0.0529 53 H19 -4.2340 0.7280 0.0872 H 1 noname 0.1061 54 H20 -2.5368 -2.7103 -2.5999 H 1 noname 0.0329 55 H21 -1.7014 -3.8356 -1.3350 H 1 noname 0.0329 56 H22 -4.0333 -4.0572 -0.3662 H 1 noname 0.0234 57 H23 -4.6409 -3.3819 -1.8969 H 1 noname 0.0234 58 H24 -3.7396 -4.9168 -1.8969 H 1 noname 0.0234 59 H25 2.5401 -4.1224 1.4570 H 1 noname 0.0853 60 H26 -0.1119 -6.0818 -1.4265 H 1 noname 0.0637 61 H27 1.4953 -8.0183 -1.6173 H 1 noname 0.0656 62 H28 3.4610 -9.0554 -0.2526 H 1 noname 0.1257 63 H29 4.7646 -7.8888 -0.2526 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 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 22 25 3 27 23 26 1 28 23 24 1 29 25 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 11 44 1 48 12 45 1 49 12 46 1 50 12 47 1 51 13 48 1 52 14 49 1 53 18 50 1 54 18 51 1 55 18 52 1 56 21 53 1 57 26 54 1 58 26 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 32 61 1 65 34 62 1 66 34 63 1 @SUBSTRUCTURE 1 noname 1