@MOLECULE 72941988 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 6.1746 4.6607 -2.7928 O.3 1 noname -0.3688 2 O2 4.3590 2.4914 -2.8527 O.2 1 noname -0.2850 3 O3 6.3609 2.9967 4.7701 O.2 1 noname -0.2590 4 O4 1.5554 3.4222 8.8604 O.3 1 noname -0.2639 5 O5 4.2063 4.0457 9.2061 O.3 1 noname -0.2670 6 N1 3.7955 2.8009 -0.5097 N.3 1 noname -0.0589 7 N2 2.8780 2.1452 1.9560 N.3 1 noname -0.1124 8 N3 2.3888 2.3424 4.2613 N.3 1 noname 0.0632 9 N4 4.6211 2.4322 3.4390 N.2 1 noname -0.1669 10 C1 5.3969 4.3708 -1.6289 C.3 1 noname 0.1310 11 C2 3.5002 1.3390 -0.3408 C.3 1 noname 0.0191 12 C3 3.2934 3.9104 0.4022 C.3 1 noname 0.0191 13 C4 2.3152 3.3802 1.4724 C.3 1 noname 0.0178 14 C5 3.1752 0.9800 1.1426 C.3 1 noname 0.0178 15 C6 6.4870 4.1407 -0.5683 C.3 1 noname -0.0159 16 C7 4.4926 3.1341 -1.7889 C.2 1 noname 0.0573 17 C8 7.3703 5.3496 -0.8191 C.3 1 noname -0.0266 18 C9 7.2081 5.5594 -2.3351 C.3 1 noname 0.0478 19 C10 3.2799 2.2361 3.2327 C.2 1 noname -0.0490 20 C11 2.8339 2.7182 5.4899 C.2 1 noname 0.0072 21 C12 4.2309 3.0120 5.6929 C.2 1 noname -0.0044 22 C13 5.1326 2.8175 4.6228 C.2 1 noname 0.1130 23 C14 1.9016 2.8481 6.5626 C.2 1 noname 0.0010 24 C15 4.7230 3.4750 6.9374 C.2 1 noname 0.0330 25 C16 2.4042 3.2946 7.8184 C.2 1 noname 0.0504 26 C17 3.7824 3.6099 8.0008 C.2 1 noname 0.0363 27 C18 1.5012 2.1988 9.5792 C.3 1 noname 0.0424 28 C19 4.1151 5.4619 9.2563 C.3 1 noname 0.0424 29 H1 4.7306 5.2297 -1.4149 H 1 noname 0.0701 30 H2 2.7981 4.6757 -0.1954 H 1 noname 0.0449 31 H3 4.1710 4.3769 0.8498 H 1 noname 0.0449 32 H4 2.6573 1.0631 -0.9744 H 1 noname 0.0449 33 H5 4.3149 0.7348 -0.7399 H 1 noname 0.0449 34 H6 1.3465 3.1829 1.0133 H 1 noname 0.0448 35 H7 2.2032 4.1219 2.2633 H 1 noname 0.0448 36 H8 2.3314 0.2908 1.1732 H 1 noname 0.0448 37 H9 4.0106 0.4690 1.6213 H 1 noname 0.0448 38 H10 6.0471 4.2122 0.4264 H 1 noname 0.0299 39 H11 7.0329 3.2205 -0.7768 H 1 noname 0.0299 40 H12 6.9662 6.2113 -0.2878 H 1 noname 0.0291 41 H13 8.4048 5.2053 -0.5077 H 1 noname 0.0291 42 H14 6.9067 6.5887 -2.5293 H 1 noname 0.0566 43 H15 8.1251 5.3286 -2.8774 H 1 noname 0.0566 44 H16 1.4487 2.1520 4.1174 H 1 noname 0.0662 45 H17 0.9135 2.6297 6.4349 H 1 noname 0.0657 46 H18 5.7087 3.7024 7.0678 H 1 noname 0.0659 47 H19 0.8159 2.3017 10.4206 H 1 noname 0.0535 48 H20 1.1501 1.4051 8.9197 H 1 noname 0.0535 49 H21 2.4959 1.9503 9.9492 H 1 noname 0.0535 50 H22 4.4574 5.8137 10.2295 H 1 noname 0.0535 51 H23 3.0792 5.7649 9.1041 H 1 noname 0.0535 52 H24 4.7388 5.8940 8.4738 H 1 noname 0.0535 @BOND 1 1 10 1 2 1 18 1 3 2 16 2 4 3 22 2 5 4 25 1 6 4 27 1 7 5 26 1 8 5 28 1 9 6 11 1 10 6 12 1 11 6 16 1 12 7 13 1 13 7 14 1 14 7 19 1 15 8 19 1 16 8 20 1 17 8 44 1 18 9 19 2 19 9 22 1 20 10 15 1 21 10 16 1 22 10 29 1 23 11 14 1 24 11 32 1 25 11 33 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 34 1 30 13 35 1 31 14 36 1 32 14 37 1 33 15 17 1 34 15 38 1 35 15 39 1 36 17 18 1 37 17 40 1 38 17 41 1 39 18 42 1 40 18 43 1 41 20 21 1 42 20 23 2 43 21 22 1 44 21 24 2 45 23 25 1 46 23 45 1 47 24 26 1 48 24 46 1 49 25 26 2 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1