@MOLECULE 112500515 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5010 -1.1304 1.5225 O.3 1 noname -0.3886 2 O2 3.7106 -5.6942 0.7284 O.3 1 noname -0.2859 3 O3 2.4148 0.4368 -5.7351 O.3 1 noname -0.2859 4 C1 -1.9061 -2.0158 0.5540 C.3 1 noname 0.0760 5 C2 -3.0799 -2.8569 -0.0739 C.3 1 noname -0.0230 6 C3 -1.1053 -1.2861 -0.5127 C.2 1 noname -0.0268 7 C4 -4.0098 -1.9365 -0.9231 C.3 1 noname -0.0502 8 C5 -2.0212 -0.2848 -1.1438 C.3 1 noname -0.0285 9 C6 -3.1943 -1.0164 -1.8793 C.3 1 noname -0.0493 10 C7 0.2092 -1.4802 -0.9628 C.2 1 noname -0.0333 11 C8 0.6690 -0.7643 -2.1260 C.2 1 noname -0.0523 12 C9 1.1835 -2.5108 -0.5039 C.2 1 noname -0.0523 13 C10 0.0573 -1.1114 -3.3878 C.2 1 noname -0.0361 14 C11 0.6787 -3.7541 0.0343 C.2 1 noname -0.0361 15 C12 2.6472 -2.4566 -0.6390 C.2 1 noname -0.0361 16 C13 1.8214 0.1164 -2.1180 C.2 1 noname -0.0361 17 C14 1.5025 -4.8335 0.4795 C.2 1 noname -0.0277 18 C15 0.6074 -0.6618 -4.6218 C.2 1 noname -0.0277 19 C16 3.5215 -3.5229 -0.2450 C.2 1 noname -0.0277 20 C17 2.4533 0.4961 -3.3447 C.2 1 noname -0.0277 21 C18 1.8263 0.0910 -4.5704 C.2 1 noname 0.0013 22 C19 2.9112 -4.6852 0.3217 C.2 1 noname 0.0013 23 H1 -1.3489 -2.6940 1.1937 H 1 noname 0.0648 24 H2 -3.6595 -3.3231 0.7228 H 1 noname 0.0296 25 H3 -2.6347 -3.5864 -0.7504 H 1 noname 0.0296 26 H4 -4.6946 -2.5514 -1.5070 H 1 noname 0.0268 27 H5 -4.5355 -1.2845 -0.2255 H 1 noname 0.0268 28 H6 -2.4279 0.3713 -0.3742 H 1 noname 0.0314 29 H7 -1.4943 0.2940 -1.9025 H 1 noname 0.0314 30 H8 -3.8590 -0.2779 -2.3274 H 1 noname 0.0270 31 H9 -2.7414 -1.6453 -2.6458 H 1 noname 0.0270 32 H10 -1.8016 -0.5853 1.9397 H 1 noname 0.2108 33 H11 -0.7835 -1.6889 -3.3949 H 1 noname 0.0630 34 H12 -0.3327 -3.8684 0.1006 H 1 noname 0.0630 35 H13 2.1840 0.4677 -1.2317 H 1 noname 0.0630 36 H14 3.0635 -1.6138 -1.0348 H 1 noname 0.0630 37 H15 1.0994 -5.6744 0.8928 H 1 noname 0.0650 38 H16 0.1506 -0.8678 -5.5103 H 1 noname 0.0650 39 H17 4.5323 -3.4554 -0.3636 H 1 noname 0.0650 40 H18 3.3190 1.0356 -3.3477 H 1 noname 0.0650 41 H19 3.2326 0.9441 -5.5500 H 1 noname 0.2181 42 H20 4.6466 -5.4573 0.5607 H 1 noname 0.2181 @BOND 1 1 4 1 2 1 32 1 3 2 22 1 4 2 42 1 5 3 21 1 6 3 41 1 7 4 5 1 8 4 6 1 9 4 23 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 10 2 15 7 9 1 16 7 26 1 17 7 27 1 18 8 9 1 19 8 28 1 20 8 29 1 21 9 30 1 22 9 31 1 23 10 11 1 24 10 12 1 25 11 13 2 26 11 16 1 27 12 14 2 28 12 15 1 29 13 18 1 30 13 33 1 31 14 17 1 32 14 34 1 33 15 19 2 34 15 36 1 35 16 20 2 36 16 35 1 37 17 22 2 38 17 37 1 39 18 21 2 40 18 38 1 41 19 22 1 42 19 39 1 43 20 21 1 44 20 40 1 @SUBSTRUCTURE 1 noname 1