@MOLECULE 68648057 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 2.3374 -5.8197 -0.8181 O.3 1 noname -0.3924 2 O2 -2.7150 2.9252 2.9979 O.2 1 noname -0.3012 3 C1 1.2079 -3.5384 -1.1792 C.3 1 noname -0.0031 4 C2 1.7678 -2.1576 -0.6793 C.3 1 noname -0.0303 5 C3 0.8020 -0.9227 -0.9062 C.3 1 noname -0.0340 6 C4 -0.5204 -1.2814 -0.1039 C.3 1 noname -0.0291 7 C5 -1.2120 -2.5670 -0.7142 C.3 1 noname -0.0399 8 C6 -0.2536 -3.8085 -0.6995 C.3 1 noname -0.0422 9 C7 2.2907 -4.4336 -0.4610 C.3 1 noname 0.0598 10 C8 3.2752 -2.2261 -1.0465 C.3 1 noname -0.0471 11 C9 -1.4708 -0.0746 0.2687 C.3 1 noname -0.0161 12 C10 1.4071 0.4253 -0.3882 C.3 1 noname -0.0461 13 C11 3.6441 -3.7055 -0.7387 C.3 1 noname -0.0261 14 C12 1.1478 -3.7461 -2.7429 C.3 1 noname -0.0569 15 C13 0.3666 1.5842 -0.3608 C.3 1 noname -0.0310 16 C14 -0.7764 1.2411 0.4593 C.2 1 noname -0.0360 17 C15 -2.2482 -0.4525 1.5749 C.3 1 noname -0.0391 18 C16 -1.8495 -2.3642 -2.1066 C.3 1 noname -0.0622 19 C17 -3.1537 0.6865 2.1076 C.3 1 noname 0.0107 20 C18 -1.2245 2.1848 1.3174 C.2 1 noname 0.0218 21 C19 -2.3737 2.0247 2.2010 C.2 1 noname 0.0933 22 H1 1.8484 -2.1825 0.4191 H 1 noname 0.0312 23 H2 0.5872 -0.7935 -1.9821 H 1 noname 0.0309 24 H3 -0.1450 -1.6274 0.8676 H 1 noname 0.0314 25 H4 -2.0530 -2.8411 -0.0825 H 1 noname 0.0303 26 H5 -0.6891 -4.6108 -1.2952 H 1 noname 0.0276 27 H6 -0.1694 -4.1016 0.3470 H 1 noname 0.0276 28 H7 2.1292 -4.4259 0.6442 H 1 noname 0.0605 29 H8 3.3986 -2.0351 -2.1125 H 1 noname 0.0270 30 H9 3.8852 -1.5071 -0.4996 H 1 noname 0.0270 31 H10 -2.1940 0.0350 -0.5384 H 1 noname 0.0352 32 H11 1.8152 0.2797 0.6120 H 1 noname 0.0273 33 H12 2.2518 0.6979 -1.0209 H 1 noname 0.0273 34 H13 4.1232 -4.1495 -1.6112 H 1 noname 0.0293 35 H14 4.2799 -3.8022 0.1414 H 1 noname 0.0293 36 H15 0.7447 -4.7347 -2.9629 H 1 noname 0.0237 37 H16 0.5055 -2.9851 -3.1861 H 1 noname 0.0237 38 H17 2.1515 -3.6621 -3.1595 H 1 noname 0.0237 39 H18 0.0339 1.7979 -1.3766 H 1 noname 0.0313 40 H19 0.7978 2.5174 0.0015 H 1 noname 0.0313 41 H20 -2.8517 -1.3419 1.3940 H 1 noname 0.0277 42 H21 -1.4934 -0.6284 2.3413 H 1 noname 0.0277 43 H22 -2.2977 -3.2999 -2.4408 H 1 noname 0.0233 44 H23 -2.6187 -1.5944 -2.0454 H 1 noname 0.0233 45 H24 -1.0819 -2.0552 -2.8161 H 1 noname 0.0233 46 H25 1.4753 -6.2388 -0.6143 H 1 noname 0.2104 47 H26 -4.0097 0.8105 1.4443 H 1 noname 0.0350 48 H27 -3.6126 0.4381 3.0645 H 1 noname 0.0350 49 H28 -0.7376 3.0463 1.3482 H 1 noname 0.0659 @BOND 1 9 1 1 2 1 46 1 3 2 21 2 4 3 4 1 5 3 8 1 6 3 9 1 7 3 14 1 8 4 5 1 9 4 10 1 10 4 22 1 11 5 6 1 12 5 12 1 13 5 23 1 14 6 7 1 15 6 11 1 16 6 24 1 17 7 8 1 18 7 18 1 19 7 25 1 20 8 26 1 21 8 27 1 22 9 13 1 23 9 28 1 24 10 13 1 25 10 29 1 26 10 30 1 27 11 16 1 28 11 17 1 29 11 31 1 30 12 15 1 31 12 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 14 36 1 36 14 37 1 37 14 38 1 38 15 16 1 39 15 39 1 40 15 40 1 41 16 20 2 42 17 19 1 43 17 41 1 44 17 42 1 45 18 43 1 46 18 44 1 47 18 45 1 48 19 21 1 49 19 47 1 50 19 48 1 51 20 21 1 52 20 49 1 @SUBSTRUCTURE 1 noname 1