@MOLECULE 72710655 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3368 6.9850 1.3807 O.3 1 noname -0.2122 2 O2 5.2409 -3.5246 3.9152 O.3 1 noname -0.2122 3 N1 -1.1520 5.7368 1.2911 N.2 1 noname -0.2155 4 N2 5.4967 -3.0720 2.7619 N.2 1 noname -0.2156 5 C1 1.5900 0.7412 0.0488 C.3 1 noname -0.0346 6 C2 0.2405 1.5292 -0.0972 C.3 1 noname -0.0322 7 C3 2.0931 0.7652 1.5633 C.3 1 noname -0.0325 8 C4 0.3784 2.9869 0.5245 C.3 1 noname -0.0213 9 C5 3.7055 0.7165 1.5509 C.3 1 noname -0.0259 10 C6 1.4187 1.7527 2.5810 C.3 1 noname -0.0491 11 C7 4.2443 -0.3440 0.4406 C.3 1 noname -0.0304 12 C8 0.4400 2.8431 2.0733 C.3 1 noname -0.0466 13 C9 -0.9624 3.6320 0.0409 C.3 1 noname 0.0049 14 C10 1.7868 -0.6884 -0.5513 C.3 1 noname -0.0496 15 C11 -0.3578 1.7826 -1.5079 C.3 1 noname -0.0490 16 C12 3.1989 -1.2729 -0.2794 C.3 1 noname -0.0492 17 C13 -1.1087 3.1338 -1.4141 C.3 1 noname -0.0443 18 C14 4.1516 0.4228 3.0393 C.3 1 noname -0.0420 19 C15 1.6423 3.8457 0.0919 C.3 1 noname -0.0587 20 C16 4.3740 2.1151 1.3101 C.3 1 noname -0.0591 21 C17 5.2998 -1.3416 0.9844 C.3 1 noname -0.0087 22 C18 4.1163 -1.0979 3.3232 C.3 1 noname -0.0115 23 C19 -1.1896 5.1670 0.1511 C.2 1 noname 0.0598 24 C20 5.0166 -1.9486 2.3971 C.2 1 noname 0.0596 25 C21 -1.4406 5.9390 -1.0262 C.3 1 noname -0.0236 26 H1 2.2690 1.3012 -0.5862 H 1 noname 0.0309 27 H2 -0.5369 0.9502 0.4311 H 1 noname 0.0311 28 H3 1.7046 -0.1757 1.9831 H 1 noname 0.0311 29 H4 0.9450 1.1830 3.3804 H 1 noname 0.0270 30 H5 2.2559 2.3208 2.9864 H 1 noname 0.0270 31 H6 4.7444 0.1189 -0.4201 H 1 noname 0.0312 32 H7 -0.5593 2.6427 2.4596 H 1 noname 0.0272 33 H8 0.7061 3.8030 2.5159 H 1 noname 0.0272 34 H9 -1.8078 3.2076 0.5889 H 1 noname 0.0371 35 H10 1.0310 -1.3604 -0.1448 H 1 noname 0.0270 36 H11 1.6238 -0.5997 -1.6254 H 1 noname 0.0270 37 H12 -1.0654 0.9898 -1.7502 H 1 noname 0.0270 38 H13 0.4578 1.8816 -2.2241 H 1 noname 0.0270 39 H14 3.1049 -2.2090 0.2710 H 1 noname 0.0270 40 H15 3.6247 -1.5915 -1.2309 H 1 noname 0.0270 41 H16 -2.1637 2.9797 -1.6410 H 1 noname 0.0273 42 H17 -0.5812 3.8744 -2.0152 H 1 noname 0.0273 43 H18 3.4808 0.9366 3.7278 H 1 noname 0.0276 44 H19 5.1864 0.7501 3.1409 H 1 noname 0.0276 45 H20 1.6102 4.8152 0.5890 H 1 noname 0.0236 46 H21 1.6306 3.9907 -0.9883 H 1 noname 0.0236 47 H22 2.5536 3.3206 0.3782 H 1 noname 0.0236 48 H23 5.4584 2.0051 1.3146 H 1 noname 0.0236 49 H24 4.0529 2.5101 0.3463 H 1 noname 0.0236 50 H25 4.0752 2.8019 2.1020 H 1 noname 0.0236 51 H26 5.4427 -2.1476 0.2646 H 1 noname 0.0332 52 H27 6.2700 -0.8516 1.0656 H 1 noname 0.0332 53 H28 3.0886 -1.4556 3.2595 H 1 noname 0.0329 54 H29 4.4128 -1.3070 4.3510 H 1 noname 0.0329 55 H30 -2.5138 5.9777 -1.2133 H 1 noname 0.0293 56 H31 -1.0597 6.9505 -0.8855 H 1 noname 0.0293 57 H32 -0.9399 5.4772 -1.8771 H 1 noname 0.0293 58 H33 -1.2751 7.2578 2.3199 H 1 noname 0.2481 59 H34 5.6844 -4.3907 4.0320 H 1 noname 0.2481 @BOND 1 1 3 1 2 1 58 1 3 2 4 1 4 2 59 1 5 3 23 2 6 4 24 2 7 5 6 1 8 5 7 1 9 5 14 1 10 5 26 1 11 6 8 1 12 6 15 1 13 6 27 1 14 7 9 1 15 7 10 1 16 7 28 1 17 8 12 1 18 8 13 1 19 8 19 1 20 9 11 1 21 9 18 1 22 9 20 1 23 10 12 1 24 10 29 1 25 10 30 1 26 11 16 1 27 11 21 1 28 11 31 1 29 12 32 1 30 12 33 1 31 13 17 1 32 13 23 1 33 13 34 1 34 14 16 1 35 14 35 1 36 14 36 1 37 15 17 1 38 15 37 1 39 15 38 1 40 16 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 18 22 1 45 18 43 1 46 18 44 1 47 19 45 1 48 19 46 1 49 19 47 1 50 20 48 1 51 20 49 1 52 20 50 1 53 21 24 1 54 21 51 1 55 21 52 1 56 22 24 1 57 22 53 1 58 22 54 1 59 23 25 1 60 25 55 1 61 25 56 1 62 25 57 1 @SUBSTRUCTURE 1 noname 1