@MOLECULE DB03424 46 46 1 SMALL USER_CHARGES @ATOM 1 O1 -4.1852 -3.6522 4.1045 O.2 1 noname -0.2468 2 C1 -3.0496 -3.8877 3.6383 C.2 1 noname 0.1478 3 O2 -1.9520 -3.4034 4.2576 O.3 1 noname -0.2118 4 C2 -2.9033 -4.7247 2.3660 C.3 1 noname 0.1381 5 N1 -2.2767 -3.9784 1.3959 N.2 1 noname -0.2106 6 C3 -2.1075 -5.9142 2.6547 C.3 1 noname -0.0186 7 C4 -2.8024 -2.8901 0.9899 C.2 1 noname 0.0373 8 C5 -1.9613 -6.7512 1.3823 C.3 1 noname -0.0445 9 O3 -3.9483 -2.4798 1.5009 O.3 1 noname -0.2566 10 C6 -2.1508 -2.1139 -0.0189 C.3 1 noname 0.1330 11 C7 -1.1273 -7.9977 1.6849 C.3 1 noname -0.0627 12 C8 -3.3463 -7.1721 0.8868 C.3 1 noname -0.0627 13 O4 -3.0047 -1.9908 -1.1467 O.3 1 noname -0.3828 14 C9 -1.8321 -0.7233 0.5338 C.3 1 noname 0.0423 15 N2 -3.0732 -0.0612 0.9323 N.3 1 noname -0.3248 16 C10 -1.1349 0.1071 -0.5456 C.3 1 noname -0.0096 17 C11 -0.8308 1.4341 -0.0181 C.2 1 noname -0.0542 18 C12 -1.7552 2.4636 -0.1516 C.2 1 noname -0.0568 19 C13 0.3830 1.6680 0.6176 C.2 1 noname -0.0568 20 C14 -1.4658 3.7270 0.3506 C.2 1 noname -0.0604 21 C15 0.6724 2.9314 1.1197 C.2 1 noname -0.0604 22 C16 -0.2519 3.9609 0.9863 C.2 1 noname -0.0616 23 H1 -2.0717 -3.4562 5.2086 H 1 noname 0.2213 24 H2 -3.8558 -5.0186 1.9248 H 1 noname 0.0661 25 H3 -1.1159 -5.5527 2.9267 H 1 noname 0.0296 26 H4 -2.6893 -6.4982 3.3679 H 1 noname 0.0296 27 H5 -1.4646 -6.1596 0.6134 H 1 noname 0.0298 28 H6 -3.8962 -2.4985 2.4593 H 1 noname 0.2196 29 H7 -1.2666 -2.6634 -0.3421 H 1 noname 0.0707 30 H8 -1.0423 -8.1248 2.7642 H 1 noname 0.0233 31 H9 -1.6125 -8.8731 1.2531 H 1 noname 0.0233 32 H10 -0.1331 -7.8834 1.2531 H 1 noname 0.0233 33 H11 -3.9936 -7.3688 1.7414 H 1 noname 0.0233 34 H12 -3.7747 -6.3721 0.2830 H 1 noname 0.0233 35 H13 -3.2572 -8.0752 0.2830 H 1 noname 0.0233 36 H14 -3.2446 -2.8647 -1.4635 H 1 noname 0.2111 37 H15 -1.2091 -0.7970 1.4252 H 1 noname 0.0498 38 H16 -3.0902 0.9392 1.0700 H 1 noname 0.1188 39 H17 -3.9136 -0.6042 1.0700 H 1 noname 0.1188 40 H18 -0.1725 -0.3615 -0.7510 H 1 noname 0.0333 41 H19 -1.8491 0.2624 -1.3542 H 1 noname 0.0333 42 H20 -2.7070 2.2802 -0.6500 H 1 noname 0.0625 43 H21 1.1078 0.8607 0.7222 H 1 noname 0.0625 44 H22 -2.1906 4.5343 0.2460 H 1 noname 0.0622 45 H23 1.6243 3.1148 1.6182 H 1 noname 0.0622 46 H24 -0.0250 4.9516 1.3801 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 10 13 1 13 10 14 1 14 14 15 1 15 14 16 1 16 16 17 1 17 17 18 2 18 17 19 1 19 18 20 1 20 19 21 2 21 20 22 2 22 21 22 1 23 3 23 1 24 4 24 1 25 6 25 1 26 6 26 1 27 8 27 1 28 9 28 1 29 10 29 1 30 11 30 1 31 11 31 1 32 11 32 1 33 12 33 1 34 12 34 1 35 12 35 1 36 13 36 1 37 14 37 1 38 15 38 1 39 15 39 1 40 16 40 1 41 16 41 1 42 18 42 1 43 19 43 1 44 20 44 1 45 21 45 1 46 22 46 1 @SUBSTRUCTURE 1 noname 1