@MOLECULE 222631 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 0.5856 1.4780 -1.2929 S.3 1 noname -0.0967 2 C1 1.1882 0.6446 0.2053 C.2 1 noname 0.0178 3 C2 -1.1034 1.5841 -1.9871 C.3 1 noname -0.0134 4 C3 2.6089 0.8117 0.2979 C.2 1 noname 0.0601 5 C4 0.5603 -0.0941 1.2958 C.2 1 noname 0.0460 6 N1 3.3387 0.2652 1.3148 N.2 1 noname -0.2364 7 N2 3.3608 1.5953 -0.5560 N.3 1 noname -0.0865 8 N3 1.4099 -0.5734 2.2630 N.2 1 noname -0.2485 9 C5 -0.8441 -0.3875 1.5043 C.2 1 noname -0.0084 10 C6 2.7646 -0.4449 2.3262 C.2 1 noname 0.0662 11 C7 3.8136 1.0862 -1.8379 C.3 1 noname 0.0282 12 C8 3.6749 2.9263 -0.1011 C.3 1 noname 0.0282 13 C9 -1.4025 -1.1274 2.6153 C.2 1 noname 0.0029 14 C10 -1.7347 0.1044 0.5077 C.2 1 noname 0.0029 15 C11 3.5363 -1.0107 3.3991 C.2 1 noname -0.0187 16 C12 5.2424 1.6039 -2.1857 C.3 1 noname 0.0599 17 C13 5.2234 3.0700 -0.1063 C.3 1 noname 0.0599 18 C14 -2.8277 -1.3444 2.6654 C.2 1 noname 0.0063 19 C15 -3.1339 -0.1099 0.5523 C.2 1 noname 0.0063 20 C16 2.8610 -1.7384 4.4437 C.2 1 noname -0.0127 21 C17 4.9644 -0.8463 3.4159 C.2 1 noname -0.0127 22 O1 5.9342 2.1910 -1.0398 O.3 1 noname -0.3786 23 N4 -3.5949 -0.8239 1.6317 N.2 1 noname -0.2428 24 C18 3.6102 -2.3081 5.5092 C.2 1 noname -0.0225 25 C19 5.7280 -1.4091 4.4729 C.2 1 noname -0.0225 26 C20 5.0252 -2.1245 5.4884 C.2 1 noname -0.0041 27 N5 5.7381 -2.6559 6.4840 N.3 1 noname -0.1352 28 C21 5.3117 -3.7710 7.0925 C.2 1 noname 0.0342 29 O2 5.9793 -4.2686 8.0248 O.2 1 noname -0.2761 30 N6 4.1696 -4.3527 6.7015 N.3 1 noname -0.0687 31 H1 -1.8281 1.6297 -1.1742 H 1 noname 0.0347 32 H2 -1.1884 2.4812 -2.6003 H 1 noname 0.0347 33 H3 -1.3001 0.7048 -2.6003 H 1 noname 0.0347 34 H4 3.8769 0.0060 -1.7068 H 1 noname 0.0459 35 H5 3.1233 1.5069 -2.5691 H 1 noname 0.0459 36 H6 3.2636 3.6030 -0.8501 H 1 noname 0.0459 37 H7 3.3275 2.9792 0.9307 H 1 noname 0.0459 38 H8 -0.7583 -1.5162 3.4039 H 1 noname 0.0645 39 H9 -1.3261 0.6716 -0.3286 H 1 noname 0.0645 40 H10 5.8425 0.7355 -2.4574 H 1 noname 0.0580 41 H11 5.1243 2.4269 -2.8906 H 1 noname 0.0580 42 H12 5.4424 4.0761 -0.4640 H 1 noname 0.0580 43 H13 5.5697 2.7540 0.8778 H 1 noname 0.0580 44 H14 -3.3167 -1.8924 3.4709 H 1 noname 0.0839 45 H15 -3.8233 0.2574 -0.2079 H 1 noname 0.0839 46 H16 1.7777 -1.8586 4.4278 H 1 noname 0.0630 47 H17 5.4701 -0.2931 2.6244 H 1 noname 0.0630 48 H18 3.1199 -2.8628 6.3092 H 1 noname 0.0639 49 H19 6.8117 -1.2963 4.5036 H 1 noname 0.0639 50 H20 6.5985 -2.2150 6.7763 H 1 noname 0.1384 51 H21 3.3422 -3.7925 6.5542 H 1 noname 0.1285 52 H22 4.1361 -5.3513 6.5542 H 1 noname 0.1285 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 12 1 12 8 10 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 2 20 15 20 2 21 15 21 1 22 16 22 1 23 17 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 21 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 3 31 1 35 3 32 1 36 3 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 24 48 1 52 25 49 1 53 27 50 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1