@MOLECULE DB03572 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 9.2966 0.2359 0.9185 O.2 1 noname -0.2854 2 C1 8.4188 0.5338 1.7571 C.2 1 noname 0.0418 3 N1 8.6331 1.5314 2.6257 N.3 1 noname -0.0777 4 C2 7.2204 -0.1697 1.7886 C.2 1 noname 0.0530 5 N2 6.1990 0.0381 2.6252 N.2 1 noname -0.2123 6 C3 6.8565 -1.2269 0.9523 C.2 1 noname -0.0305 7 C4 5.2192 -0.8221 2.3245 C.2 1 noname -0.0342 8 N3 5.6126 -1.6125 1.2957 N.3 1 noname -0.0194 9 C5 4.9910 -2.7657 0.6698 C.3 1 noname -0.0289 10 C6 3.8574 -2.4790 -0.3381 C.3 1 noname 0.0621 11 C7 4.6937 -3.8064 1.7713 C.3 1 noname -0.0278 12 O2 4.3603 -1.6858 -1.4031 O.3 1 noname -0.3943 13 C8 4.0342 -5.1671 1.4944 C.3 1 noname 0.0103 14 C9 3.8871 -5.8546 2.7887 C.2 1 noname -0.0437 15 C10 4.9307 -6.5377 3.5121 C.2 1 noname -0.0446 16 C11 2.5622 -5.8287 3.2913 C.2 1 noname -0.0605 17 C12 4.5494 -7.2409 4.7502 C.2 1 noname -0.0425 18 C13 6.3072 -6.5817 3.1041 C.2 1 noname -0.0478 19 C14 2.2198 -6.4744 4.4958 C.2 1 noname -0.0584 20 C15 3.2109 -7.1932 5.2136 C.2 1 noname -0.0557 21 C16 5.4972 -7.9927 5.5175 C.2 1 noname -0.0476 22 C17 7.2406 -7.3256 3.8812 C.2 1 noname -0.0568 23 C18 6.8409 -8.0286 5.0591 C.2 1 noname -0.0569 24 H1 9.5691 1.7237 2.9530 H 1 noname 0.1275 25 H2 7.8587 2.0911 2.9530 H 1 noname 0.1275 26 H3 7.4495 -1.6794 0.1575 H 1 noname 0.0816 27 H4 4.2572 -0.8710 2.8346 H 1 noname 0.1015 28 H5 5.7554 -3.1428 -0.0097 H 1 noname 0.0533 29 H6 3.5627 -3.4230 -0.7965 H 1 noname 0.0583 30 H7 3.1114 -1.8571 0.1567 H 1 noname 0.0583 31 H8 5.6801 -4.0724 2.1513 H 1 noname 0.0290 32 H9 3.9776 -3.3018 2.4199 H 1 noname 0.0290 33 H10 4.6895 -2.2578 -2.1003 H 1 noname 0.2101 34 H11 3.0255 -4.9820 1.1251 H 1 noname 0.0317 35 H12 4.7299 -5.7632 0.9039 H 1 noname 0.0317 36 H13 1.7870 -5.2988 2.7377 H 1 noname 0.0625 37 H14 6.6413 -6.0541 2.2108 H 1 noname 0.0629 38 H15 1.1972 -6.4184 4.8689 H 1 noname 0.0622 39 H16 2.9408 -7.7149 6.1318 H 1 noname 0.0629 40 H17 5.2042 -8.5223 6.4240 H 1 noname 0.0629 41 H18 8.2840 -7.3576 3.5675 H 1 noname 0.0622 42 H19 7.5769 -8.6046 5.6200 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 2 6 5 7 2 7 6 8 1 8 7 8 1 9 9 8 1 10 9 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 13 14 1 15 14 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 17 20 1 21 17 21 2 22 18 22 1 23 19 20 2 24 21 23 1 25 22 23 2 26 3 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 16 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 22 41 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1