@MOLECULE 71751355 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5042 3.6486 -1.1569 O.3 1 noname -0.3894 2 O2 2.8787 -3.8476 0.6398 O.3 1 noname -0.2066 3 O3 3.4399 -6.0701 0.0520 O.2 1 noname -0.2541 4 C1 -0.6309 1.2962 -0.9082 C.3 1 noname 0.0026 5 C2 -1.4329 -0.0270 -0.6200 C.3 1 noname -0.0118 6 C3 0.7114 -1.3319 -0.3058 C.3 1 noname -0.0121 7 C4 -1.7290 2.3777 -0.5450 C.3 1 noname 0.0680 8 C5 1.6146 -2.4320 -1.0158 C.3 1 noname 0.0017 9 C6 -0.6555 -1.2585 -0.9059 C.2 1 noname -0.0728 10 C7 0.6699 1.3173 -0.0419 C.3 1 noname -0.0439 11 C8 1.4997 0.0078 -0.0568 C.3 1 noname -0.0454 12 C9 -2.8360 0.2300 -1.2273 C.3 1 noname -0.0433 13 C10 -3.0605 1.7512 -1.0441 C.3 1 noname -0.0233 14 C11 0.7215 -3.7508 -1.0000 C.3 1 noname -0.0204 15 C12 -0.1167 1.4459 -2.3962 C.3 1 noname -0.0563 16 C13 -0.5731 -3.6148 -1.8448 C.3 1 noname -0.0308 17 C14 -1.1844 -2.2999 -1.5968 C.2 1 noname -0.0782 18 C15 2.9471 -2.7145 -0.2644 C.3 1 noname 0.0626 19 C16 -1.9769 2.7354 0.9512 C.3 1 noname -0.0355 20 C17 2.0913 -2.0238 -2.4545 C.3 1 noname -0.0566 21 C18 1.4589 -5.1167 -1.0893 C.3 1 noname 0.0374 22 C19 2.6827 -5.0865 -0.0953 C.2 1 noname 0.1402 23 H1 -1.6240 -0.1117 0.4625 H 1 noname 0.0355 24 H2 0.5189 -1.6529 0.7267 H 1 noname 0.0355 25 H3 0.4174 1.5757 0.9865 H 1 noname 0.0273 26 H4 1.3018 2.1434 -0.3680 H 1 noname 0.0273 27 H5 2.0688 -0.0722 0.8693 H 1 noname 0.0273 28 H6 2.1701 0.1059 -0.9106 H 1 noname 0.0273 29 H7 -3.5850 -0.3191 -0.6568 H 1 noname 0.0274 30 H8 -2.8176 -0.0065 -2.2912 H 1 noname 0.0274 31 H9 -3.8408 1.9165 -0.3012 H 1 noname 0.0296 32 H10 -3.3666 2.1664 -2.0044 H 1 noname 0.0296 33 H11 0.2926 -3.8285 0.0082 H 1 noname 0.0318 34 H12 0.4241 2.3864 -2.5008 H 1 noname 0.0237 35 H13 -0.9678 1.4385 -3.0772 H 1 noname 0.0237 36 H14 0.5479 0.6160 -2.6363 H 1 noname 0.0237 37 H15 -1.2746 -4.4004 -1.5637 H 1 noname 0.0313 38 H16 -0.3906 -3.6996 -2.9160 H 1 noname 0.0313 39 H17 -2.0869 -2.1582 -1.9784 H 1 noname 0.0575 40 H18 3.2475 -1.8252 0.2896 H 1 noname 0.0579 41 H19 3.6791 -2.9768 -1.0283 H 1 noname 0.0579 42 H20 -2.1620 1.8224 1.5171 H 1 noname 0.0260 43 H21 -2.8427 3.3929 1.0289 H 1 noname 0.0260 44 H22 -1.0993 3.2410 1.3540 H 1 noname 0.0260 45 H23 2.7020 -2.8227 -2.8751 H 1 noname 0.0237 46 H24 1.2227 -1.8567 -3.0914 H 1 noname 0.0237 47 H25 2.6804 -1.1086 -2.3960 H 1 noname 0.0237 48 H26 0.7771 -5.9171 -0.8020 H 1 noname 0.0375 49 H27 1.8394 -5.3364 -2.0868 H 1 noname 0.0375 50 H28 -0.6377 4.0024 -0.8662 H 1 noname 0.2108 @BOND 1 7 1 1 2 1 50 1 3 2 18 1 4 2 22 1 5 3 22 2 6 4 5 1 7 4 7 1 8 4 10 1 9 4 15 1 10 5 9 1 11 5 12 1 12 5 23 1 13 6 8 1 14 6 9 1 15 6 11 1 16 6 24 1 17 7 13 1 18 7 19 1 19 8 14 1 20 8 18 1 21 8 20 1 22 9 17 2 23 10 11 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 13 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 14 16 1 34 14 21 1 35 14 33 1 36 15 34 1 37 15 35 1 38 15 36 1 39 16 17 1 40 16 37 1 41 16 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 20 47 1 51 21 22 1 52 21 48 1 53 21 49 1 @SUBSTRUCTURE 1 noname 1