@MOLECULE DB06932 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 2.4932 1.8656 -1.6370 O.3 1 noname -0.2642 2 C1 1.9071 1.2965 -0.5622 C.2 1 noname 0.0483 3 C2 3.8171 1.3701 -1.7720 C.3 1 noname 0.0424 4 C3 2.0297 1.9342 0.7043 C.2 1 noname 0.0327 5 C4 1.1867 0.0765 -0.7365 C.2 1 noname 0.0255 6 O2 2.6988 3.1012 0.8173 O.3 1 noname -0.2669 7 C5 1.4439 1.3340 1.8438 C.2 1 noname 0.0119 8 C6 0.5768 -0.5083 0.4273 C.2 1 noname 0.0299 9 C7 1.7988 4.1831 0.6279 C.3 1 noname 0.0424 10 C8 0.7076 0.0980 1.7478 C.2 1 noname -0.0045 11 N1 -0.1482 -1.6575 0.2818 N.2 1 noname -0.2558 12 C9 0.0627 -0.5601 2.8761 C.2 1 noname -0.0146 13 C10 -0.7300 -2.3350 1.3069 C.2 1 noname 0.0048 14 C11 -0.5984 -1.8241 2.6176 C.2 1 noname -0.0242 15 C12 -0.0284 -0.0580 4.2376 C.2 1 noname -0.0444 16 C13 -1.1616 -2.6088 3.6529 C.2 1 noname 0.0232 17 C14 -0.5790 -0.9381 5.2596 C.2 1 noname 0.0197 18 C15 0.3642 1.2672 4.6434 C.2 1 noname -0.0466 19 N2 -1.0903 -2.1593 4.9333 N.2 1 noname -0.2760 20 N3 -1.7561 -3.7770 3.3743 N.3 1 noname -0.1165 21 C16 -0.6531 -0.5258 6.6294 C.2 1 noname -0.0059 22 C17 0.2518 1.7016 5.9829 C.2 1 noname -0.0508 23 C18 -0.2493 0.7998 6.9564 C.2 1 noname -0.0224 24 C19 -1.1298 -1.4406 7.6627 C.3 1 noname 0.0156 25 N4 -0.3463 1.2099 8.2284 N.3 1 noname -0.1536 26 H1 4.2473 1.2090 -0.7836 H 1 noname 0.0535 27 H2 3.7981 0.4269 -2.3181 H 1 noname 0.0535 28 H3 4.4220 2.0940 -2.3181 H 1 noname 0.0535 29 H4 1.1055 -0.3896 -1.7185 H 1 noname 0.0674 30 H5 1.5613 1.8298 2.8074 H 1 noname 0.0658 31 H6 1.4808 4.5653 1.5980 H 1 noname 0.0535 32 H7 2.2965 4.9765 0.0702 H 1 noname 0.0535 33 H8 0.9281 3.8381 0.0702 H 1 noname 0.0535 34 H9 -1.2795 -3.2504 1.0871 H 1 noname 0.0847 35 H10 0.7613 1.9678 3.9089 H 1 noname 0.0630 36 H11 -2.7596 -3.8206 3.2693 H 1 noname 0.1258 37 H12 -1.2005 -4.6139 3.2693 H 1 noname 0.1258 38 H13 0.5464 2.7138 6.2602 H 1 noname 0.0639 39 H14 -0.9787 -2.4692 7.3352 H 1 noname 0.0281 40 H15 -0.5751 -1.2677 8.5850 H 1 noname 0.0281 41 H16 -2.1914 -1.2677 7.8393 H 1 noname 0.0281 42 H17 0.4894 1.3645 8.7743 H 1 noname 0.1242 43 H18 -1.2549 1.3645 8.6414 H 1 noname 0.1242 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 4 6 1 6 4 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 8 10 1 12 10 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 14 2 17 14 16 1 18 15 17 1 19 15 18 2 20 16 19 2 21 16 20 1 22 17 21 2 23 17 19 1 24 18 22 1 25 21 23 1 26 21 24 1 27 22 23 2 28 23 25 1 29 3 26 1 30 3 27 1 31 3 28 1 32 5 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 9 33 1 37 13 34 1 38 18 35 1 39 20 36 1 40 20 37 1 41 22 38 1 42 24 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1