@MOLECULE 76969474 43 42 1 SMALL USER_CHARGES @ATOM 1 O1 0.8030 0.5367 0.5013 O.2 1 noname -0.2961 2 O2 -3.0930 2.2487 0.3969 O.3 1 noname -0.2138 3 O3 -2.6464 3.9945 -0.9540 O.2 1 noname -0.2494 4 O4 3.3427 3.8851 -2.4983 O.2 1 noname -0.2985 5 N1 -0.6840 1.2715 -1.0093 N.3 1 noname -0.0713 6 N2 1.4664 5.0707 -2.8256 N.3 1 noname -0.0909 7 C1 -2.1500 -2.8540 0.2743 C.3 1 noname -0.0528 8 C2 -3.2835 -3.1665 1.2532 C.3 1 noname -0.0533 9 C3 -1.6864 -1.4098 0.4749 C.3 1 noname -0.0450 10 C4 -3.7470 -4.6107 1.0526 C.3 1 noname -0.0535 11 C5 -0.5529 -1.0972 -0.5040 C.3 1 noname 0.0212 12 C6 -4.8805 -4.9232 2.0316 C.3 1 noname -0.0561 13 C7 -0.7688 2.5655 -0.4555 C.3 1 noname 0.1004 14 C8 -0.1106 0.2809 -0.3125 C.2 1 noname 0.0407 15 C9 -0.0579 3.5094 -1.3130 C.3 1 noname -0.0195 16 C10 -5.3440 -6.3674 1.8309 C.3 1 noname -0.0654 17 C11 1.4112 3.0953 -1.4190 C.3 1 noname 0.0230 18 C12 -2.2379 2.9795 -0.3495 C.2 1 noname 0.1440 19 C13 2.1222 4.0392 -2.2765 C.2 1 noname 0.0325 20 H1 -2.5067 -2.9824 -0.7477 H 1 noname 0.0267 21 H2 -1.3159 -3.5318 0.4558 H 1 noname 0.0267 22 H3 -4.1175 -2.4887 1.0717 H 1 noname 0.0266 23 H4 -2.9267 -3.0381 2.2752 H 1 noname 0.0266 24 H5 -2.5205 -0.7319 0.2934 H 1 noname 0.0271 25 H6 -1.3296 -1.2814 1.4969 H 1 noname 0.0271 26 H7 -4.1038 -4.7391 0.0307 H 1 noname 0.0266 27 H8 -2.9129 -5.2886 1.2341 H 1 noname 0.0266 28 H9 -0.9097 -1.2256 -1.5260 H 1 noname 0.0361 29 H10 0.2812 -1.7751 -0.3225 H 1 noname 0.0361 30 H11 -5.7146 -4.2454 1.8500 H 1 noname 0.0264 31 H12 -4.5237 -4.7948 3.0535 H 1 noname 0.0264 32 H13 -0.3186 2.5661 0.5371 H 1 noname 0.0578 33 H14 -0.5081 3.5087 -2.3056 H 1 noname 0.0293 34 H15 -0.1234 4.5096 -0.8849 H 1 noname 0.0293 35 H16 -1.0407 1.0985 -1.8945 H 1 noname 0.1318 36 H17 1.4768 2.0950 -1.8471 H 1 noname 0.0361 37 H18 1.8615 3.0960 -0.4264 H 1 noname 0.0361 38 H19 -6.1516 -6.5901 2.5283 H 1 noname 0.0230 39 H20 -5.7008 -6.4959 0.8090 H 1 noname 0.0230 40 H21 -4.5099 -7.0453 2.0124 H 1 noname 0.0230 41 H22 -4.0412 2.2042 0.1534 H 1 noname 0.2213 42 H23 0.5193 5.1903 -2.6535 H 1 noname 0.1271 43 H24 1.9387 5.6978 -3.3953 H 1 noname 0.1271 @BOND 1 1 14 2 2 2 18 1 3 2 41 1 4 3 18 2 5 4 19 2 6 13 5 1 7 5 14 1 8 5 35 1 9 6 19 1 10 6 42 1 11 6 43 1 12 7 8 1 13 7 9 1 14 7 20 1 15 7 21 1 16 8 10 1 17 8 22 1 18 8 23 1 19 9 11 1 20 9 24 1 21 9 25 1 22 10 12 1 23 10 26 1 24 10 27 1 25 11 14 1 26 11 28 1 27 11 29 1 28 12 16 1 29 12 30 1 30 12 31 1 31 13 15 1 32 13 18 1 33 13 32 1 34 15 17 1 35 15 33 1 36 15 34 1 37 16 38 1 38 16 39 1 39 16 40 1 40 17 19 1 41 17 36 1 42 17 37 1 @SUBSTRUCTURE 1 noname 1