@MOLECULE 101601335 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.1448 -5.1668 -1.7160 O.3 1 noname -0.3895 2 O2 -2.2893 2.2554 -0.1574 O.3 1 noname -0.3889 3 C1 -2.2243 -2.4840 -2.8305 C.3 1 noname -0.0300 4 C2 -1.9544 -3.7068 -1.8670 C.3 1 noname -0.0008 5 C3 -3.6492 -1.7810 -2.7247 C.3 1 noname -0.0342 6 C4 -3.7998 -1.4128 -1.1737 C.3 1 noname -0.0291 7 C5 -4.8038 -0.2325 -0.7903 C.3 1 noname -0.0085 8 C6 -0.3819 -3.8919 -2.0987 C.3 1 noname 0.0677 9 C7 -2.4353 -3.4620 -0.3989 C.3 1 noname -0.0445 10 C8 -3.7941 -2.7001 -0.2960 C.3 1 noname -0.0487 11 C9 -1.5240 -2.8931 -4.1433 C.3 1 noname -0.0468 12 C10 -4.6766 1.0137 -1.8225 C.3 1 noname -0.0295 13 C11 -3.7835 -0.5215 -3.6601 C.3 1 noname -0.0495 14 C12 -0.2605 -3.6757 -3.6489 C.3 1 noname -0.0236 15 C13 -3.6034 0.8622 -2.9605 C.3 1 noname -0.0492 16 C14 -2.7414 -5.0310 -2.2256 C.3 1 noname -0.0566 17 C15 -4.4700 2.4301 -1.1857 C.3 1 noname -0.0197 18 C16 -6.2577 -0.7662 -0.7440 C.3 1 noname -0.0556 19 C17 -4.5785 0.1516 0.6104 C.2 1 noname -0.0725 20 C18 0.6096 -2.8998 -1.3986 C.3 1 noname -0.0355 21 C19 -3.6727 2.3958 0.1307 C.3 1 noname 0.0725 22 C20 -4.0896 1.3358 1.0220 C.2 1 noname -0.0665 23 H1 -1.5476 -1.6582 -2.5439 H 1 noname 0.0312 24 H2 -4.4217 -2.4677 -3.0554 H 1 noname 0.0309 25 H3 -2.8631 -0.9179 -0.8845 H 1 noname 0.0314 26 H4 -2.5135 -4.4164 0.1217 H 1 noname 0.0273 27 H5 -1.6884 -2.8157 0.0621 H 1 noname 0.0273 28 H6 -4.6043 -3.3579 -0.6107 H 1 noname 0.0270 29 H7 -3.9421 -2.4447 0.7533 H 1 noname 0.0270 30 H8 -2.1711 -3.5660 -4.7059 H 1 noname 0.0271 31 H9 -1.2807 -2.0447 -4.7830 H 1 noname 0.0271 32 H10 -5.6180 1.1663 -2.3605 H 1 noname 0.0312 33 H11 -4.7467 -0.5483 -4.1696 H 1 noname 0.0270 34 H12 -3.0351 -0.6186 -4.4466 H 1 noname 0.0270 35 H13 -0.2142 -4.6435 -4.1482 H 1 noname 0.0296 36 H14 0.6560 -3.1174 -3.8396 H 1 noname 0.0296 37 H15 -3.7349 1.6592 -3.6923 H 1 noname 0.0270 38 H16 -2.6164 0.8755 -2.4981 H 1 noname 0.0270 39 H17 -2.4884 -5.8101 -1.5064 H 1 noname 0.0237 40 H18 -3.8135 -4.8376 -2.1895 H 1 noname 0.0237 41 H19 -2.4647 -5.3580 -3.2279 H 1 noname 0.0237 42 H20 -5.4402 2.8949 -1.0108 H 1 noname 0.0299 43 H21 -3.9774 3.0895 -1.9003 H 1 noname 0.0299 44 H22 -6.9350 0.0465 -0.4816 H 1 noname 0.0239 45 H23 -6.5298 -1.1646 -1.7215 H 1 noname 0.0239 46 H24 -6.3312 -1.5561 0.0035 H 1 noname 0.0239 47 H25 -4.8045 -0.5145 1.3071 H 1 noname 0.0579 48 H26 0.3119 -1.8742 -1.6167 H 1 noname 0.0260 49 H27 0.5870 -3.0634 -0.3212 H 1 noname 0.0260 50 H28 1.6194 -3.0720 -1.7711 H 1 noname 0.0260 51 H29 -3.7494 3.3582 0.6366 H 1 noname 0.0645 52 H30 -0.0153 -5.3128 -0.7603 H 1 noname 0.2108 53 H31 -4.0103 1.4913 1.9965 H 1 noname 0.0599 54 H32 -1.9901 3.0140 -0.7008 H 1 noname 0.2108 @BOND 1 8 1 1 2 1 52 1 3 21 2 1 4 2 54 1 5 3 4 1 6 3 5 1 7 3 11 1 8 3 23 1 9 4 8 1 10 4 9 1 11 4 16 1 12 5 6 1 13 5 13 1 14 5 24 1 15 6 7 1 16 6 10 1 17 6 25 1 18 7 12 1 19 7 18 1 20 7 19 1 21 8 14 1 22 8 20 1 23 9 10 1 24 9 26 1 25 9 27 1 26 10 28 1 27 10 29 1 28 11 14 1 29 11 30 1 30 11 31 1 31 12 15 1 32 12 17 1 33 12 32 1 34 13 15 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 17 21 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 18 46 1 50 19 22 2 51 19 47 1 52 20 48 1 53 20 49 1 54 20 50 1 55 21 22 1 56 21 51 1 57 22 53 1 @SUBSTRUCTURE 1 noname 1