@MOLECULE 91667972 53 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.3838 -0.1541 -0.2692 O.3 1 noname -0.2071 2 O2 3.3756 -1.1189 -0.1419 O.2 1 noname -0.2541 3 C1 1.8977 -5.2366 2.1387 C.3 1 noname -0.0379 4 C2 1.3115 -5.0158 0.6807 C.3 1 noname -0.0453 5 C3 1.8810 -3.8027 -0.1441 C.3 1 noname -0.0344 6 C4 1.6280 -2.4650 0.5939 C.3 1 noname 0.0362 7 C5 1.2486 -6.5260 2.7438 C.3 1 noname -0.0602 8 C6 3.4436 -5.4310 2.0417 C.3 1 noname -0.0602 9 C7 1.5696 -4.1215 3.2084 C.3 1 noname -0.0602 10 C8 1.2957 -3.7713 -1.5853 C.3 1 noname -0.0620 11 C9 -2.8268 2.0023 -0.8833 C.3 1 noname -0.0530 12 C10 -4.3175 2.0514 -0.5320 C.3 1 noname -0.0509 13 C11 -2.1656 0.7943 -0.2591 C.3 1 noname -0.0511 14 C12 -4.9747 3.3375 -1.0647 C.3 1 noname -0.0471 15 C13 2.1457 -1.2279 0.0080 C.2 1 noname 0.1400 16 C14 -0.6984 1.0592 -0.5594 C.3 1 noname -0.0289 17 C15 -0.0079 -0.1625 -0.0521 C.3 1 noname 0.0564 18 C16 -6.4856 3.2001 -0.8743 C.3 1 noname -0.0628 19 C17 -4.5411 4.6173 -0.3180 C.3 1 noname -0.0628 20 H1 0.2202 -4.9233 0.7469 H 1 noname 0.0275 21 H2 1.4853 -5.9303 0.1025 H 1 noname 0.0275 22 H3 2.9512 -3.9229 -0.2751 H 1 noname 0.0305 23 H4 0.5722 -2.4375 0.9017 H 1 noname 0.0375 24 H5 2.2204 -2.3676 1.4728 H 1 noname 0.0375 25 H6 1.6381 -6.7113 3.7443 H 1 noname 0.0236 26 H7 0.1672 -6.4094 2.8218 H 1 noname 0.0236 27 H8 1.4587 -7.4048 2.1339 H 1 noname 0.0236 28 H9 3.8736 -5.6144 3.0248 H 1 noname 0.0236 29 H10 3.6866 -6.2772 1.3980 H 1 noname 0.0236 30 H11 3.9319 -4.5483 1.6282 H 1 noname 0.0236 31 H12 1.7454 -4.4687 4.2309 H 1 noname 0.0236 32 H13 0.5153 -3.8318 3.1584 H 1 noname 0.0236 33 H14 2.2186 -3.2598 3.1676 H 1 noname 0.0236 34 H15 1.7101 -2.9212 -2.1273 H 1 noname 0.0233 35 H16 0.2110 -3.6764 -1.5350 H 1 noname 0.0233 36 H17 1.5560 -4.6943 -2.1034 H 1 noname 0.0233 37 H18 -2.7098 1.9615 -1.9663 H 1 noname 0.0267 38 H19 -2.3263 2.9199 -0.5742 H 1 noname 0.0267 39 H20 -4.8200 1.1832 -0.9583 H 1 noname 0.0269 40 H21 -4.4239 2.0530 0.5528 H 1 noname 0.0269 41 H22 -2.4866 -0.1065 -0.7822 H 1 noname 0.0267 42 H23 -2.3127 0.7179 0.8182 H 1 noname 0.0267 43 H24 -4.7865 3.4262 -2.1346 H 1 noname 0.0297 44 H25 -0.5562 1.1357 -1.6374 H 1 noname 0.0290 45 H26 -0.3160 1.9546 -0.0693 H 1 noname 0.0290 46 H27 -0.4431 -1.0461 -0.5188 H 1 noname 0.0573 47 H28 -0.1681 -0.2546 1.0221 H 1 noname 0.0573 48 H29 -6.9814 4.0981 -1.2430 H 1 noname 0.0233 49 H30 -6.8443 2.3332 -1.4290 H 1 noname 0.0233 50 H31 -6.7080 3.0712 0.1850 H 1 noname 0.0233 51 H32 -5.0469 5.4800 -0.7516 H 1 noname 0.0233 52 H33 -4.8077 4.5314 0.7354 H 1 noname 0.0233 53 H34 -3.4625 4.7442 -0.4106 H 1 noname 0.0233 @BOND 1 1 15 1 2 1 17 1 3 2 15 2 4 3 4 1 5 3 7 1 6 3 8 1 7 3 9 1 8 4 5 1 9 4 20 1 10 4 21 1 11 5 6 1 12 5 10 1 13 5 22 1 14 6 15 1 15 6 23 1 16 6 24 1 17 7 25 1 18 7 26 1 19 7 27 1 20 8 28 1 21 8 29 1 22 8 30 1 23 9 31 1 24 9 32 1 25 9 33 1 26 10 34 1 27 10 35 1 28 10 36 1 29 11 12 1 30 11 13 1 31 11 37 1 32 11 38 1 33 12 14 1 34 12 39 1 35 12 40 1 36 13 16 1 37 13 41 1 38 13 42 1 39 14 18 1 40 14 19 1 41 14 43 1 42 16 17 1 43 16 44 1 44 16 45 1 45 17 46 1 46 17 47 1 47 18 48 1 48 18 49 1 49 18 50 1 50 19 51 1 51 19 52 1 52 19 53 1 @SUBSTRUCTURE 1 noname 1