@MOLECULE 91800180 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 5.0585 -0.3114 0.7265 O.3 1 noname -0.1970 2 O2 0.0848 -0.1327 6.0399 O.3 1 noname -0.3856 3 O3 5.0870 0.7936 -1.7462 O.2 1 noname -0.2777 4 O4 -2.9346 -3.6136 4.4407 O.2 1 noname -0.3008 5 O5 5.6035 3.7857 -1.2742 O.3 1 noname -0.3883 6 O6 6.4350 -2.0914 1.0974 O.2 1 noname -0.2543 7 C1 2.6993 0.9167 2.0652 C.3 1 noname -0.0294 8 C2 2.9596 1.0680 0.5188 C.3 1 noname 0.0076 9 C3 1.1960 0.7386 2.4805 C.3 1 noname -0.0312 10 C4 0.7523 -0.6289 1.8354 C.3 1 noname -0.0288 11 C5 -0.5194 -1.2955 2.4867 C.3 1 noname -0.0048 12 C6 4.5690 1.0561 0.5435 C.3 1 noname 0.1438 13 C7 2.2402 -0.1193 -0.2467 C.3 1 noname -0.0440 14 C8 0.8119 -0.5004 0.2768 C.3 1 noname -0.0487 15 C9 3.5966 1.9853 2.7238 C.3 1 noname -0.0463 16 C10 0.9470 0.8395 4.0262 C.3 1 noname -0.0170 17 C11 4.8616 1.8844 1.8526 C.3 1 noname -0.0151 18 C12 0.5830 -0.5030 4.7392 C.3 1 noname 0.0842 19 C13 -0.3713 -1.3642 3.9884 C.2 1 noname -0.0133 20 C14 2.3879 2.4286 -0.0706 C.3 1 noname -0.0561 21 C15 -0.6878 -2.7579 1.8593 C.3 1 noname -0.0365 22 C16 -1.8077 -0.4722 2.1520 C.3 1 noname -0.0555 23 C17 5.2711 1.4764 -0.7229 C.2 1 noname 0.1748 24 C18 -1.2159 -3.8628 2.8166 C.3 1 noname 0.0110 25 C19 1.8785 -1.3311 5.0096 C.3 1 noname -0.0321 26 C20 -1.0680 -2.3067 4.6775 C.2 1 noname 0.0329 27 C21 -1.8133 -3.2573 4.0182 C.2 1 noname 0.0961 28 C22 6.2466 2.5869 -0.8123 C.3 1 noname 0.1048 29 C23 6.3225 -0.8686 0.8538 C.2 1 noname 0.1425 30 C24 7.5819 -0.1191 0.6845 C.3 1 noname 0.0221 31 H1 3.1689 -0.0203 2.4048 H 1 noname 0.0312 32 H2 0.6103 1.5454 2.0288 H 1 noname 0.0310 33 H3 1.5343 -1.3649 2.0376 H 1 noname 0.0314 34 H4 2.1475 0.1088 -1.3107 H 1 noname 0.0273 35 H5 2.8467 -1.0269 -0.1886 H 1 noname 0.0273 36 H6 0.0691 0.2297 -0.0603 H 1 noname 0.0270 37 H7 0.5658 -1.4636 -0.1772 H 1 noname 0.0270 38 H8 3.8350 1.7421 3.7668 H 1 noname 0.0271 39 H9 3.1805 3.0015 2.7048 H 1 noname 0.0271 40 H10 0.1590 1.5783 4.2018 H 1 noname 0.0302 41 H11 1.8137 1.2609 4.5335 H 1 noname 0.0302 42 H12 5.6453 1.3809 2.4248 H 1 noname 0.0301 43 H13 5.1629 2.9082 1.6367 H 1 noname 0.0301 44 H14 2.5626 2.4895 -1.1452 H 1 noname 0.0237 45 H15 1.3114 2.5305 0.0844 H 1 noname 0.0237 46 H16 2.8630 3.3060 0.3707 H 1 noname 0.0237 47 H17 -1.3444 -2.7299 0.9846 H 1 noname 0.0280 48 H18 0.2675 -3.1485 1.4870 H 1 noname 0.0280 49 H19 -2.6958 -0.9348 2.5882 H 1 noname 0.0239 50 H20 -1.7414 0.5536 2.5207 H 1 noname 0.0239 51 H21 -1.9686 -0.4309 1.0741 H 1 noname 0.0239 52 H22 -1.9174 -4.5242 2.3087 H 1 noname 0.0350 53 H23 -0.3833 -4.4786 3.1606 H 1 noname 0.0350 54 H24 2.3327 -1.6895 4.0859 H 1 noname 0.0263 55 H25 1.6545 -2.2012 5.6301 H 1 noname 0.0263 56 H26 2.6191 -0.7234 5.5274 H 1 noname 0.0263 57 H27 -1.0393 -2.3781 5.6679 H 1 noname 0.0660 58 H28 -0.6596 0.4913 5.8971 H 1 noname 0.2112 59 H29 6.7263 2.7682 0.1240 H 1 noname 0.0647 60 H30 7.0500 2.3130 -1.5033 H 1 noname 0.0647 61 H31 7.5234 0.8849 1.1249 H 1 noname 0.0336 62 H32 7.8161 -0.0372 -0.3769 H 1 noname 0.0336 63 H33 8.3985 -0.7032 1.1089 H 1 noname 0.0336 64 H34 6.2618 4.5097 -1.3278 H 1 noname 0.2106 @BOND 1 12 1 1 2 1 29 1 3 18 2 1 4 2 58 1 5 3 23 2 6 4 27 2 7 5 28 1 8 5 64 1 9 6 29 2 10 7 8 1 11 7 9 1 12 7 15 1 13 7 31 1 14 8 12 1 15 8 13 1 16 8 20 1 17 9 10 1 18 9 16 1 19 9 32 1 20 10 11 1 21 10 14 1 22 10 33 1 23 11 19 1 24 11 21 1 25 11 22 1 26 12 17 1 27 12 23 1 28 13 14 1 29 13 34 1 30 13 35 1 31 14 36 1 32 14 37 1 33 15 17 1 34 15 38 1 35 15 39 1 36 16 18 1 37 16 40 1 38 16 41 1 39 17 42 1 40 17 43 1 41 18 19 1 42 18 25 1 43 19 26 2 44 20 44 1 45 20 45 1 46 20 46 1 47 21 24 1 48 21 47 1 49 21 48 1 50 22 49 1 51 22 50 1 52 22 51 1 53 23 28 1 54 24 27 1 55 24 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 25 56 1 60 26 27 1 61 26 57 1 62 28 59 1 63 28 60 1 64 29 30 1 65 30 61 1 66 30 62 1 67 30 63 1 @SUBSTRUCTURE 1 noname 1