@MOLECULE 174705 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 3.2988 -3.3575 -1.0489 O.3 1 noname -0.3783 2 C1 3.8976 -2.0597 -1.3770 C.3 1 noname 0.0625 3 C2 1.8717 -3.5146 -0.7654 C.3 1 noname 0.0599 4 C3 3.2209 -0.8550 -0.6303 C.3 1 noname 0.0365 5 C4 1.0882 -2.1755 -0.6359 C.3 1 noname 0.0284 6 N1 1.9312 -1.1803 -0.0145 N.3 1 noname -0.0839 7 C5 4.1747 -0.3163 0.4379 C.3 1 noname -0.0469 8 C6 1.5381 -0.6601 1.2014 C.2 1 noname 0.0685 9 N2 1.3199 -1.5603 2.2180 N.2 1 noname -0.1966 10 C7 1.3595 0.7332 1.4589 C.2 1 noname 0.0054 11 C8 1.0291 -1.2213 3.5029 C.2 1 noname 0.1304 12 C9 1.0861 1.0668 2.8222 C.2 1 noname 0.0621 13 C10 1.3904 1.8026 0.5075 C.2 1 noname -0.0101 14 O2 0.8397 -2.1547 4.4596 O.3 1 noname -0.2071 15 N3 0.9401 0.1002 3.7696 N.2 1 noname -0.1900 16 N4 0.9427 2.3787 3.1858 N.2 1 noname -0.2026 17 C11 1.1992 3.1492 0.9185 C.2 1 noname -0.0095 18 C12 2.0804 -2.4521 5.0830 C.3 1 noname 0.0456 19 C13 0.9895 3.4151 2.2942 C.2 1 noname 0.0303 20 C14 0.8319 4.7235 2.7361 C.2 1 noname -0.0382 21 C15 1.2379 5.0781 4.0173 C.2 1 noname -0.0112 22 C16 0.2683 5.6774 1.8967 C.2 1 noname -0.0221 23 C17 1.0803 6.3865 4.4592 C.2 1 noname -0.0052 24 C18 0.1107 6.9859 2.3386 C.2 1 noname -0.0188 25 C19 0.5167 7.3404 3.6198 C.2 1 noname 0.0214 26 C20 1.5068 6.7589 5.8049 C.3 1 noname 0.0708 27 O3 0.3637 8.6112 4.0490 O.3 1 noname -0.2736 28 O4 0.3915 7.2445 6.5375 O.3 1 noname -0.3914 29 C21 1.5260 9.3619 3.7297 C.3 1 noname 0.0423 30 H1 4.9228 -2.1297 -1.0134 H 1 noname 0.0582 31 H2 3.7047 -1.9288 -2.4418 H 1 noname 0.0582 32 H3 1.4753 -4.0301 -1.6402 H 1 noname 0.0580 33 H4 1.8394 -3.9961 0.2120 H 1 noname 0.0580 34 H5 2.9566 -0.0865 -1.3568 H 1 noname 0.0492 35 H6 0.8901 -1.8020 -1.6406 H 1 noname 0.0459 36 H7 0.2637 -2.3328 0.0594 H 1 noname 0.0459 37 H8 3.7764 -0.5412 1.4273 H 1 noname 0.0247 38 H9 5.1512 -0.7870 0.3237 H 1 noname 0.0247 39 H10 4.2759 0.7629 0.3237 H 1 noname 0.0247 40 H11 1.5624 1.5880 -0.5472 H 1 noname 0.0632 41 H12 1.2131 3.9623 0.1927 H 1 noname 0.0645 42 H13 1.9592 -2.4230 6.1658 H 1 noname 0.0536 43 H14 2.4098 -3.4462 4.7808 H 1 noname 0.0536 44 H15 2.8247 -1.7153 4.7808 H 1 noname 0.0536 45 H16 1.6799 4.3301 4.6755 H 1 noname 0.0634 46 H17 -0.0501 5.3994 0.8920 H 1 noname 0.0630 47 H18 -0.3313 7.7339 1.6804 H 1 noname 0.0650 48 H19 1.8283 5.8461 6.3064 H 1 noname 0.0615 49 H20 2.1959 7.5976 5.7053 H 1 noname 0.0615 50 H21 0.5683 7.1675 7.4780 H 1 noname 0.2105 51 H22 2.0175 9.6793 4.6493 H 1 noname 0.0535 52 H23 2.2092 8.7436 3.1473 H 1 noname 0.0535 53 H24 1.2435 10.2389 3.1473 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 1 15 11 15 2 16 12 16 2 17 12 15 1 18 13 17 1 19 14 18 1 20 16 19 1 21 17 19 2 22 19 20 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 25 1 30 25 27 1 31 26 28 1 32 27 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 7 37 1 41 7 38 1 42 7 39 1 43 13 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 21 45 1 49 22 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @SUBSTRUCTURE 1 noname 1