@MOLECULE 118984347 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.8415 -2.3153 1.3065 O.3 1 noname -0.3866 2 O2 0.6555 -6.0724 3.6832 O.3 1 noname -0.2772 3 N1 0.2130 0.0346 -0.1277 N.3 1 noname -0.2968 4 N2 -0.2053 -4.8509 -1.6883 N.2 1 noname -0.2489 5 C1 1.2940 1.7847 1.4329 C.3 1 noname -0.0311 6 C2 1.6039 -0.4299 0.3225 C.3 1 noname 0.0402 7 C3 1.0052 2.3879 -0.0193 C.3 1 noname -0.0078 8 C4 2.2591 0.5589 1.3465 C.3 1 noname -0.0312 9 C5 -0.0403 1.2354 2.0705 C.3 1 noname -0.0369 10 C6 0.3275 1.3016 -0.9264 C.3 1 noname 0.0052 11 C7 -0.7368 0.2905 1.0235 C.3 1 noname -0.0011 12 C8 1.5470 -1.8693 0.8883 C.3 1 noname 0.0953 13 C9 2.2036 2.9898 -0.7860 C.2 1 noname -0.0924 14 C10 0.9681 -2.9054 -0.0331 C.2 1 noname -0.0198 15 C11 2.8795 4.0111 -0.2675 C.2 1 noname -0.0973 16 C12 0.7039 -4.2125 0.4871 C.2 1 noname 0.0116 17 C13 0.5718 -2.6217 -1.3874 C.2 1 noname -0.0214 18 C14 0.0546 -5.1879 -0.3784 C.2 1 noname 0.0247 19 C15 0.9430 -4.5487 1.8661 C.2 1 noname -0.0009 20 C16 0.0055 -3.6036 -2.2088 C.2 1 noname -0.0104 21 C17 -0.3885 -6.4443 0.1275 C.2 1 noname -0.0024 22 C18 0.4724 -5.7704 2.3802 C.2 1 noname 0.0058 23 C19 -0.2028 -6.6942 1.5154 C.2 1 noname -0.0128 24 C20 1.8906 -6.7549 3.8418 C.3 1 noname 0.0423 25 H1 1.7227 2.5264 2.1009 H 1 noname 0.0310 26 H2 2.2859 -0.4910 -0.5270 H 1 noname 0.0497 27 H3 0.2801 3.1953 0.0792 H 1 noname 0.0361 28 H4 2.3256 0.0793 2.3231 H 1 noname 0.0286 29 H5 3.2495 0.8328 0.9830 H 1 noname 0.0286 30 H6 -0.7019 2.0697 2.3036 H 1 noname 0.0282 31 H7 0.2181 0.7006 2.9845 H 1 noname 0.0282 32 H8 -0.6674 1.6394 -1.2163 H 1 noname 0.0436 33 H9 0.9715 1.1745 -1.7966 H 1 noname 0.0436 34 H10 -1.6418 0.7683 0.6485 H 1 noname 0.0430 35 H11 -0.9675 -0.6299 1.5599 H 1 noname 0.0430 36 H12 0.9425 -1.8464 1.8089 H 1 noname 0.0668 37 H13 2.4684 2.6153 -1.6633 H 1 noname 0.0573 38 H14 3.4535 -2.3052 0.5412 H 1 noname 0.2109 39 H15 2.6147 4.3856 0.6099 H 1 noname 0.0534 40 H16 3.6476 4.3969 -0.7588 H 1 noname 0.0534 41 H17 0.7070 -1.6811 -1.7580 H 1 noname 0.0642 42 H18 1.4525 -3.9027 2.4690 H 1 noname 0.0657 43 H19 -0.2446 -3.3934 -3.1751 H 1 noname 0.0839 44 H20 -0.8222 -7.1376 -0.4821 H 1 noname 0.0646 45 H21 -0.5632 -7.5629 1.9103 H 1 noname 0.0650 46 H22 2.0385 -6.9987 4.8938 H 1 noname 0.0535 47 H23 1.8764 -7.6730 3.2545 H 1 noname 0.0535 48 H24 2.7050 -6.1167 3.4988 H 1 noname 0.0535 @BOND 1 12 1 1 2 1 38 1 3 2 22 1 4 2 24 1 5 3 6 1 6 3 10 1 7 3 11 1 8 4 18 2 9 4 20 1 10 5 7 1 11 5 8 1 12 5 9 1 13 5 25 1 14 6 8 1 15 6 12 1 16 6 26 1 17 7 10 1 18 7 13 1 19 7 27 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 11 34 1 28 11 35 1 29 12 14 1 30 12 36 1 31 13 15 2 32 13 37 1 33 14 16 2 34 14 17 1 35 15 39 1 36 15 40 1 37 16 18 1 38 16 19 1 39 17 20 2 40 17 41 1 41 18 21 1 42 19 22 2 43 19 42 1 44 20 43 1 45 21 23 2 46 21 44 1 47 22 23 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 @SUBSTRUCTURE 1 noname 1