@MOLECULE DB03820 54 55 1 SMALL USER_CHARGES @ATOM 1 S1 2.7381 -0.5201 1.5874 S.3 1 noname -0.1324 2 C1 1.4074 -1.7753 1.4323 C.3 1 noname 0.0376 3 C2 1.9442 0.8579 0.6638 C.3 1 noname 0.0849 4 C3 0.2539 -0.7445 1.4587 C.3 1 noname 0.1180 5 C4 1.3592 -2.6273 2.7022 C.3 1 noname -0.0486 6 C5 1.4346 -2.5483 0.1122 C.3 1 noname -0.0486 7 N1 0.5152 0.5455 0.6985 N.3 1 noname -0.0455 8 C6 1.7803 2.1963 1.3504 C.3 1 noname 0.1381 9 C7 -0.9670 -1.3672 0.9555 C.2 1 noname 0.1448 10 C8 0.3326 1.7301 1.5712 C.2 1 noname 0.0576 11 N2 2.4541 2.1821 2.5489 N.2 1 noname -0.4875 12 O1 -1.9787 -1.4394 1.6860 O.2 1 noname -0.2489 13 O2 -1.0033 -1.8650 -0.2989 O.3 1 noname -0.2134 14 O3 -0.6292 2.1776 2.2324 O.2 1 noname -0.2883 15 C9 2.9452 3.2617 3.0169 C.2 1 noname -0.1405 16 O4 2.8067 4.3929 2.3510 O.3 1 noname -0.5030 17 C10 3.6461 3.2469 4.2633 C.3 1 noname -0.0146 18 C11 5.1315 2.9821 4.0101 C.3 1 noname -0.0535 19 C12 5.8814 2.9664 5.3436 C.3 1 noname -0.0510 20 C13 7.3669 2.7016 5.0904 C.3 1 noname -0.0209 21 C14 8.1167 2.6858 6.4239 C.3 1 noname 0.1379 22 N3 9.4517 2.4479 6.1963 N.2 1 noname -0.2169 23 C15 7.5728 1.6321 7.2756 C.2 1 noname 0.1478 24 C16 10.3228 3.3059 6.5576 C.2 1 noname 0.0286 25 O5 7.0731 1.9203 8.3845 O.2 1 noname -0.2468 26 O6 7.6097 0.3464 6.8655 O.3 1 noname -0.2118 27 O7 9.9431 4.4226 7.1502 O.3 1 noname -0.2612 28 C17 11.7112 3.0584 6.3209 C.3 1 noname 0.0577 29 N4 12.2558 4.1136 5.4681 N.3 1 noname -0.3235 30 H1 2.4117 1.0638 -0.2991 H 1 noname 0.0603 31 H2 0.0978 -0.4518 2.4970 H 1 noname 0.0595 32 H3 1.3695 -3.6832 2.4320 H 1 noname 0.0245 33 H4 2.2263 -2.4028 3.3234 H 1 noname 0.0245 34 H5 0.4476 -2.4028 3.2560 H 1 noname 0.0245 35 H6 1.4303 -3.6188 0.3178 H 1 noname 0.0245 36 H7 0.5566 -2.2885 -0.4792 H 1 noname 0.0245 37 H8 2.3362 -2.2885 -0.4425 H 1 noname 0.0245 38 H9 2.1040 3.1617 0.9616 H 1 noname 0.0530 39 H10 -1.0022 -2.8243 -0.2626 H 1 noname 0.2213 40 H11 3.5488 4.2551 4.6661 H 1 noname 0.0253 41 H12 3.2434 2.3980 4.8159 H 1 noname 0.0253 42 H13 5.2057 1.9768 3.5955 H 1 noname 0.0263 43 H14 5.5112 3.8338 3.4457 H 1 noname 0.0263 44 H15 5.8072 3.9717 5.7583 H 1 noname 0.0267 45 H16 5.5017 2.1147 5.9080 H 1 noname 0.0267 46 H17 7.4411 1.6963 4.6758 H 1 noname 0.0294 47 H18 7.7465 3.5533 4.5260 H 1 noname 0.0294 48 H19 8.0859 3.6381 6.9534 H 1 noname 0.0661 49 H20 7.6263 -0.2332 7.6307 H 1 noname 0.2213 50 H21 9.9819 4.3087 8.1026 H 1 noname 0.2196 51 H22 12.2073 3.1386 7.2882 H 1 noname 0.0514 52 H23 11.7659 2.1279 5.7559 H 1 noname 0.0514 53 H24 13.2212 4.0770 5.1735 H 1 noname 0.1188 54 H25 11.6667 4.8793 5.1735 H 1 noname 0.1188 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 7 10 1 11 8 11 1 12 8 10 1 13 9 12 2 14 9 13 1 15 10 14 2 16 11 15 2 17 15 16 1 18 15 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 23 26 1 28 24 27 1 29 24 28 1 30 28 29 1 31 3 30 1 32 4 31 1 33 5 32 1 34 5 33 1 35 5 34 1 36 6 35 1 37 6 36 1 38 6 37 1 39 8 38 1 40 13 39 1 41 17 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 20 46 1 48 20 47 1 49 21 48 1 50 26 49 1 51 27 50 1 52 28 51 1 53 28 52 1 54 29 53 1 55 29 54 1 @SUBSTRUCTURE 1 noname 1