@MOLECULE 76969219 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9994 -4.2692 0.3727 O.3 1 noname -0.3870 2 O2 -6.9166 -1.9767 4.7157 O.3 1 noname -0.2840 3 O3 -6.0837 -6.6390 4.4117 O.3 1 noname -0.2840 4 O4 -1.6749 5.8030 0.2939 O.3 1 noname -0.2870 5 N1 -2.5244 -1.8483 0.2550 N.3 1 noname -0.3109 6 C1 -2.4334 -0.4121 -0.0031 C.3 1 noname 0.0081 7 C2 -2.0226 0.3117 1.2807 C.3 1 noname 0.0124 8 C3 -3.5229 -2.0944 1.2941 C.3 1 noname 0.0258 9 C4 -3.6180 -3.5974 1.5642 C.3 1 noname 0.0917 10 C5 -1.3885 -0.1545 -1.0906 C.3 1 noname -0.0494 11 C6 -1.9318 1.7459 1.0229 C.2 1 noname -0.0682 12 C7 -4.6152 -3.8432 2.6019 C.2 1 noname -0.0238 13 C8 -3.0476 2.5558 1.1995 C.2 1 noname -0.0532 14 C9 -0.7295 2.3015 0.6010 C.2 1 noname -0.0532 15 C10 -4.8786 -5.1428 3.0188 C.2 1 noname -0.0320 16 C11 -5.3011 -2.7776 3.1730 C.2 1 noname -0.0320 17 C12 -2.9611 3.9212 0.9541 C.2 1 noname -0.0335 18 C13 -0.6430 3.6669 0.3556 C.2 1 noname -0.0335 19 C14 -6.2504 -3.0116 4.1610 C.2 1 noname 0.0102 20 C15 -5.8279 -5.3768 4.0068 C.2 1 noname 0.0102 21 C16 -1.7588 4.4768 0.5322 C.2 1 noname -0.0083 22 C17 -6.5138 -4.3112 4.5779 C.2 1 noname -0.0045 23 H1 -3.4028 -0.0406 -0.3354 H 1 noname 0.0465 24 H2 -2.7670 0.1282 2.0554 H 1 noname 0.0332 25 H3 -1.0532 -0.0598 1.6129 H 1 noname 0.0332 26 H4 -4.4922 -1.7229 0.9619 H 1 noname 0.0458 27 H5 -3.2302 -1.5787 2.2087 H 1 noname 0.0458 28 H6 -2.7988 -2.3318 -0.6026 H 1 noname 0.1226 29 H7 -2.6487 -3.9689 1.8965 H 1 noname 0.0665 30 H8 -1.3207 0.9162 -1.2830 H 1 noname 0.0246 31 H9 -1.6812 -0.6702 -2.0052 H 1 noname 0.0246 32 H10 -0.4191 -0.5261 -0.7584 H 1 noname 0.0246 33 H11 -3.9298 2.1481 1.5091 H 1 noname 0.0626 34 H12 0.0893 1.7072 0.4714 H 1 noname 0.0626 35 H13 -4.3752 -5.9247 2.5997 H 1 noname 0.0653 36 H14 -5.1078 -1.8240 2.8671 H 1 noname 0.0653 37 H15 -4.8709 -3.9352 0.0740 H 1 noname 0.2109 38 H16 -3.7799 4.5155 1.0837 H 1 noname 0.0650 39 H17 0.2392 4.0746 0.0460 H 1 noname 0.0650 40 H18 -7.2105 -4.4830 5.3029 H 1 noname 0.0677 41 H19 -6.6124 -1.1378 4.3108 H 1 noname 0.2181 42 H20 -5.5181 -7.2635 3.9113 H 1 noname 0.2181 43 H21 -0.7649 6.0262 0.0065 H 1 noname 0.2181 @BOND 1 9 1 1 2 1 37 1 3 2 19 1 4 2 41 1 5 3 20 1 6 3 42 1 7 4 21 1 8 4 43 1 9 6 5 1 10 5 8 1 11 5 28 1 12 6 7 1 13 6 10 1 14 6 23 1 15 7 11 1 16 7 24 1 17 7 25 1 18 8 9 1 19 8 26 1 20 8 27 1 21 9 12 1 22 9 29 1 23 10 30 1 24 10 31 1 25 10 32 1 26 11 13 2 27 11 14 1 28 12 15 2 29 12 16 1 30 13 17 1 31 13 33 1 32 14 18 2 33 14 34 1 34 15 20 1 35 15 35 1 36 16 19 2 37 16 36 1 38 17 21 2 39 17 38 1 40 18 21 1 41 18 39 1 42 19 22 1 43 20 22 2 44 22 40 1 @SUBSTRUCTURE 1 noname 1