@MOLECULE 50092766 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.2378 0.4816 -1.7593 O.2 1 noname -0.2675 2 C1 1.5767 0.8269 -0.7562 C.2 1 noname 0.1491 3 N1 1.5179 -0.0140 0.4372 N.3 1 noname -0.0924 4 C2 0.7937 2.1565 -0.7341 C.3 1 noname 0.0760 5 C3 1.0944 0.4910 1.6480 C.2 1 noname 0.0580 6 C4 1.9279 -1.3904 0.3755 C.3 1 noname 0.0239 7 N2 0.4379 2.5395 0.5929 N.3 1 noname -0.0862 8 N3 1.1541 -0.1748 2.8407 N.2 1 noname -0.2077 9 C5 0.5845 1.8041 1.7184 C.2 1 noname 0.0755 10 C6 0.6783 -2.2941 0.1006 C.3 1 noname -0.0341 11 C7 3.1993 -1.6796 -0.5173 C.3 1 noname -0.0341 12 C8 0.8127 0.3504 4.0534 C.2 1 noname 0.0187 13 N4 0.2381 2.3673 2.9065 N.2 1 noname -0.2381 14 C9 1.0749 -3.7875 0.0239 C.3 1 noname -0.0255 15 C10 3.5291 -3.1811 -0.6277 C.3 1 noname -0.0255 16 C11 0.9638 -0.4557 5.2228 C.2 1 noname 0.0065 17 C12 0.3392 1.6976 4.0772 C.2 1 noname 0.0315 18 C13 2.2483 -3.9832 -0.9857 C.3 1 noname 0.0542 19 C14 0.7838 -1.8707 5.1632 C.2 1 noname 0.0259 20 C15 1.2981 0.1179 6.4983 C.2 1 noname -0.0113 21 O2 2.6352 -5.3371 -1.0181 O.3 1 noname -0.3930 22 N5 0.9177 -2.5903 6.3247 N.2 1 noname -0.2322 23 C16 1.4290 -0.6292 7.6951 C.2 1 noname -0.0041 24 C17 1.2192 -2.0210 7.5472 C.2 1 noname 0.0243 25 C18 1.3246 -2.8814 8.7219 C.3 1 noname 0.1010 26 O3 0.0879 -3.5463 8.9342 O.3 1 noname -0.3840 27 C19 2.4285 -3.9170 8.4983 C.3 1 noname -0.0306 28 C20 1.6636 -2.0313 9.9480 C.3 1 noname -0.0306 29 H1 1.4651 2.9421 -1.0805 H 1 noname 0.0529 30 H2 -0.1570 1.9895 -1.2405 H 1 noname 0.0529 31 H3 2.2844 -1.5591 1.3917 H 1 noname 0.0477 32 H4 0.0295 3.4486 0.7566 H 1 noname 0.1303 33 H5 0.0259 -2.1970 0.9684 H 1 noname 0.0284 34 H6 0.3111 -2.0259 -0.8900 H 1 noname 0.0284 35 H7 2.9461 -1.3610 -1.5285 H 1 noname 0.0284 36 H8 4.0482 -1.2312 -0.0011 H 1 noname 0.0284 37 H9 1.4589 -4.0561 1.0081 H 1 noname 0.0293 38 H10 0.2145 -4.3150 -0.3879 H 1 noname 0.0293 39 H11 4.2126 -3.2871 -1.4702 H 1 noname 0.0293 40 H12 3.8357 -3.5050 0.3669 H 1 noname 0.0293 41 H13 0.0539 2.2165 4.9923 H 1 noname 0.0863 42 H14 1.8811 -3.7187 -1.9774 H 1 noname 0.0600 43 H15 0.5461 -2.3972 4.2389 H 1 noname 0.0846 44 H16 1.4638 1.1933 6.5623 H 1 noname 0.0630 45 H17 2.7289 -5.6647 -0.1206 H 1 noname 0.2104 46 H18 1.6718 -0.1697 8.6533 H 1 noname 0.0643 47 H19 -0.0716 -3.6320 9.8769 H 1 noname 0.2113 48 H20 2.8002 -4.2656 9.4618 H 1 noname 0.0263 49 H21 2.0270 -4.7606 7.9369 H 1 noname 0.0263 50 H22 3.2447 -3.4624 7.9369 H 1 noname 0.0263 51 H23 1.8962 -2.6839 10.7896 H 1 noname 0.0263 52 H24 2.5258 -1.4022 9.7269 H 1 noname 0.0263 53 H25 0.8102 -1.4022 10.2012 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 9 1 12 8 12 1 13 9 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 17 2 18 13 17 1 19 18 14 1 20 15 18 1 21 16 19 2 22 16 20 1 23 18 21 1 24 19 22 1 25 20 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 1 30 25 27 1 31 25 28 1 32 4 29 1 33 4 30 1 34 6 31 1 35 7 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 23 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1