@MOLECULE DB02660 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6020 -0.4595 4.8964 O.2 1 noname -0.2399 2 C1 -3.1537 -0.0029 3.8226 C.2 1 noname 0.0883 3 O2 -1.8406 -0.1238 3.5336 O.3 1 noname -0.0931 4 N1 -3.9766 0.6066 2.9582 N.3 1 noname -0.0355 5 N2 -1.3869 0.3383 2.4469 N.2 1 noname -0.1627 6 C2 -0.1467 0.2242 2.1740 C.2 1 noname 0.0516 7 C3 0.3410 0.7209 1.0057 C.2 1 noname -0.0332 8 C4 0.7314 -0.4262 3.0964 C.3 1 noname -0.0193 9 C5 1.7228 0.6061 0.6774 C.2 1 noname 0.0071 10 C6 -0.5134 1.3734 0.0699 C.2 1 noname -0.0332 11 C7 2.2101 1.1832 -0.5531 C.2 1 noname 0.0340 12 C8 -0.0669 1.9143 -1.1774 C.2 1 noname -0.0136 13 O3 3.5547 1.1448 -0.7915 O.3 1 noname -0.2619 14 C9 1.3175 1.8173 -1.4934 C.2 1 noname 0.0370 15 C10 4.2434 2.3180 -0.3381 C.3 1 noname 0.0644 16 O4 1.7895 2.3119 -2.6575 O.3 1 noname -0.2661 17 C11 5.7049 2.2368 -0.6997 C.3 1 noname -0.0262 18 C12 4.2829 2.5652 1.1697 C.3 1 noname -0.0262 19 C13 1.7374 1.3036 -3.6560 C.3 1 noname 0.0424 20 C14 6.2379 3.4518 0.0338 C.3 1 noname -0.0507 21 C15 5.4094 3.5909 1.3134 C.3 1 noname -0.0507 22 H1 -3.7662 1.5391 2.6325 H 1 noname 0.1296 23 H2 -4.8073 0.1334 2.6325 H 1 noname 0.1296 24 H3 0.4219 -0.1970 4.1160 H 1 noname 0.0296 25 H4 0.6912 -1.5039 2.9381 H 1 noname 0.0296 26 H5 1.7506 -0.0735 2.9381 H 1 noname 0.0296 27 H6 2.3967 0.0848 1.3572 H 1 noname 0.0658 28 H7 -1.5698 1.4639 0.3227 H 1 noname 0.0630 29 H8 -0.7635 2.3882 -1.8690 H 1 noname 0.0651 30 H9 3.6402 3.0661 -0.8526 H 1 noname 0.0608 31 H10 6.1260 1.3404 -0.2443 H 1 noname 0.0293 32 H11 5.8071 2.4027 -1.7722 H 1 noname 0.0293 33 H12 3.3476 3.0436 1.4605 H 1 noname 0.0293 34 H13 4.5978 1.6427 1.6574 H 1 noname 0.0293 35 H14 1.6868 0.3239 -3.1807 H 1 noname 0.0535 36 H15 0.8539 1.4523 -4.2768 H 1 noname 0.0535 37 H16 2.6315 1.3605 -4.2768 H 1 noname 0.0535 38 H17 7.2627 3.2264 0.3291 H 1 noname 0.0267 39 H18 6.0289 4.3217 -0.5888 H 1 noname 0.0267 40 H19 4.9574 4.5827 1.3099 H 1 noname 0.0267 41 H20 6.0359 3.2804 2.1497 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 6 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 9 11 1 11 10 12 2 12 11 13 1 13 11 14 2 14 12 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 1 22 20 21 1 23 4 22 1 24 4 23 1 25 8 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 12 29 1 31 15 30 1 32 17 31 1 33 17 32 1 34 18 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 @SUBSTRUCTURE 1 noname 1