@MOLECULE 115577 44 46 1 SMALL USER_CHARGES @ATOM 1 N1 0.7921 -0.3182 0.1612 N.2 1 noname -0.2232 2 C1 -0.3898 0.2946 0.5406 C.2 1 noname 0.0475 3 C2 1.4372 -0.0043 -0.9970 C.2 1 noname 0.0453 4 C3 -0.9574 1.2794 -0.3372 C.2 1 noname 0.0397 5 C4 -0.9815 -0.0944 1.7941 C.2 1 noname -0.0116 6 N2 0.8977 0.9464 -1.8107 N.2 1 noname -0.2319 7 C5 -2.0810 1.9087 -0.1353 C.1 1 noname -0.0102 8 C6 -0.2646 1.5910 -1.5215 C.2 1 noname 0.0368 9 C7 -0.8387 -1.4437 2.2551 C.2 1 noname -0.0044 10 C8 -1.7248 0.8683 2.5737 C.2 1 noname -0.0085 11 C9 -3.1048 2.4178 0.2027 C.1 1 noname -0.0269 12 C10 -0.7906 2.6010 -2.4352 C.3 1 noname 0.0467 13 C11 -1.4660 -1.8157 3.4734 C.2 1 noname 0.0082 14 C12 -2.3929 0.4740 3.7597 C.2 1 noname 0.0029 15 C13 -4.2260 2.9713 0.5824 C.2 1 noname -0.0258 16 C14 0.2287 3.7320 -2.5866 C.3 1 noname -0.0597 17 N3 -2.2069 -0.8439 4.1238 N.2 1 noname -0.2508 18 C15 -1.3354 -3.1646 4.0165 C.3 1 noname 0.0379 19 C16 -5.0961 2.3231 1.5124 C.2 1 noname 0.0129 20 C17 -4.5725 4.2307 0.0071 C.2 1 noname -0.0243 21 C18 -0.6847 -3.0967 5.3996 C.3 1 noname -0.0598 22 N4 -6.2661 2.9928 1.8010 N.2 1 noname -0.2633 23 C19 -5.7873 4.8893 0.3281 C.2 1 noname -0.0315 24 C20 -6.6320 4.2124 1.2598 C.2 1 noname 0.0173 25 N5 -7.7984 4.7678 1.6157 N.3 1 noname -0.1209 26 H1 2.3673 -0.5043 -1.2675 H 1 noname 0.1061 27 H2 -0.2623 -2.1750 1.6884 H 1 noname 0.0648 28 H3 -1.7826 1.9110 2.2614 H 1 noname 0.0645 29 H4 -0.8835 2.1098 -3.4037 H 1 noname 0.0329 30 H5 -1.6727 3.0160 -1.9477 H 1 noname 0.0329 31 H6 -3.0124 1.1440 4.3558 H 1 noname 0.0839 32 H7 0.5388 4.0761 -1.6000 H 1 noname 0.0234 33 H8 1.0978 3.3670 -3.1339 H 1 noname 0.0234 34 H9 -0.2244 4.5586 -3.1339 H 1 noname 0.0234 35 H10 -2.3522 -3.5342 4.1488 H 1 noname 0.0329 36 H11 -0.6468 -3.6890 3.3541 H 1 noname 0.0329 37 H12 -4.8777 1.3628 1.9796 H 1 noname 0.0853 38 H13 -3.8891 4.7036 -0.6982 H 1 noname 0.0637 39 H14 -0.5108 -4.1072 5.7692 H 1 noname 0.0234 40 H15 0.2654 -2.5672 5.3285 H 1 noname 0.0234 41 H16 -1.3452 -2.5672 6.0862 H 1 noname 0.0234 42 H17 -6.0538 5.8505 -0.1114 H 1 noname 0.0656 43 H18 -7.8620 5.7668 1.7498 H 1 noname 0.1257 44 H19 -8.6140 4.1873 1.7498 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 8 1 11 7 11 3 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 17 1 20 15 19 2 21 15 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 3 26 1 29 9 27 1 30 10 28 1 31 12 29 1 32 12 30 1 33 14 31 1 34 16 32 1 35 16 33 1 36 16 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 23 42 1 45 25 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1