@MOLECULE 174522 86 91 1 SMALL USER_CHARGES @ATOM 1 O1 5.1481 3.3830 -0.9350 O.3 1 noname -0.3783 2 C1 4.0861 3.7091 0.0102 C.3 1 noname 0.0625 3 C2 4.7767 2.6567 -2.1587 C.3 1 noname 0.0600 4 C3 3.2847 2.4297 0.4093 C.3 1 noname 0.0380 5 C4 3.6263 1.6199 -1.9640 C.3 1 noname 0.0299 6 N1 3.5568 1.3294 -0.5498 N.3 1 noname -0.0528 7 C5 3.5953 2.2143 1.9100 C.3 1 noname -0.0468 8 C6 3.7952 0.0303 -0.2031 C.2 1 noname 0.0954 9 N2 4.8717 -0.6654 -0.6834 N.2 1 noname -0.2300 10 N3 2.9648 -0.5772 0.6725 N.2 1 noname -0.2366 11 C7 5.1632 -1.9138 -0.2483 C.2 1 noname 0.0514 12 C8 3.1549 -1.8313 1.1344 C.2 1 noname 0.0567 13 N4 6.2890 -2.5623 -0.7067 N.2 1 noname -0.2041 14 C9 4.3118 -2.5523 0.7131 C.2 1 noname -0.0114 15 N5 2.1310 -2.3169 1.9303 N.3 1 noname -0.0852 16 C10 6.6476 -3.8170 -0.2878 C.2 1 noname 0.0301 17 C11 4.6730 -3.8568 1.1467 C.2 1 noname -0.0134 18 C12 2.2015 -2.3426 3.3932 C.3 1 noname 0.0365 19 C13 0.8954 -2.7146 1.2634 C.3 1 noname 0.0284 20 C14 7.7966 -4.4175 -0.7891 C.2 1 noname -0.0390 21 C15 5.8428 -4.5007 0.6585 C.2 1 noname -0.0099 22 C16 0.8696 -1.9208 4.0849 C.3 1 noname 0.0625 23 C17 3.3334 -1.4279 3.8654 C.3 1 noname -0.0469 24 C18 -0.2924 -1.8558 1.7773 C.3 1 noname 0.0599 25 C19 8.8770 -3.6342 -1.1781 C.2 1 noname -0.0145 26 C20 7.8652 -5.8012 -0.9014 C.2 1 noname -0.0223 27 O2 -0.1496 -1.3985 3.1741 O.3 1 noname -0.3783 28 C21 10.0260 -4.2346 -1.6794 C.2 1 noname -0.0099 29 C22 9.0143 -6.4017 -1.4026 C.2 1 noname -0.0197 30 C23 10.0947 -5.6184 -1.7917 C.2 1 noname 0.0182 31 C24 11.1608 -3.4119 -2.0880 C.3 1 noname 0.0232 32 O3 11.2106 -6.2016 -2.2785 O.3 1 noname -0.2743 33 N6 11.0237 -3.0594 -3.5002 N.3 1 noname -0.3122 34 C25 12.1030 -6.4817 -1.2100 C.3 1 noname 0.0423 35 C26 12.1600 -2.2355 -3.9094 C.3 1 noname -0.0004 36 C27 12.0165 -1.8666 -5.3873 C.3 1 noname 0.0109 37 C28 13.1513 -1.0438 -5.7960 C.2 1 noname -0.0676 38 C29 13.2409 -0.5842 -7.1047 C.2 1 noname -0.0531 39 C30 14.1420 -0.7202 -4.8763 C.2 1 noname -0.0531 40 C31 14.3213 0.1991 -7.4937 C.2 1 noname -0.0319 41 C32 15.2224 0.0631 -5.2653 C.2 1 noname -0.0319 42 C33 15.3120 0.5228 -6.5740 C.2 1 noname -0.0070 43 O4 16.3613 1.2835 -6.9518 O.3 1 noname -0.2784 44 C34 17.4063 0.4469 -7.4255 C.3 1 noname 0.0423 45 H1 4.5973 4.0711 0.9022 H 1 noname 0.0582 46 H2 3.4092 4.3670 -0.5348 H 1 noname 0.0582 47 H3 4.3985 3.4268 -2.8310 H 1 noname 0.0580 48 H4 5.6703 2.0920 -2.4247 H 1 noname 0.0580 49 H5 2.2008 2.4582 0.2977 H 1 noname 0.0493 50 H6 2.6811 2.0985 -2.2203 H 1 noname 0.0459 51 H7 3.9142 0.6874 -2.4494 H 1 noname 0.0459 52 H8 3.6392 1.1460 2.1223 H 1 noname 0.0247 53 H9 4.5542 2.6725 2.1520 H 1 noname 0.0247 54 H10 2.8112 2.6725 2.5128 H 1 noname 0.0247 55 H11 4.0402 -4.3738 1.8680 H 1 noname 0.0632 56 H12 2.4089 -3.3878 3.6225 H 1 noname 0.0492 57 H13 1.0437 -2.4782 0.2097 H 1 noname 0.0459 58 H14 0.7168 -3.7449 1.5709 H 1 noname 0.0459 59 H15 6.1169 -5.4980 1.0027 H 1 noname 0.0645 60 H16 0.4264 -2.8269 4.4980 H 1 noname 0.0582 61 H17 1.1047 -1.0817 4.7397 H 1 noname 0.0582 62 H18 3.3555 -1.4100 4.9550 H 1 noname 0.0247 63 H19 4.2849 -1.8032 3.4888 H 1 noname 0.0247 64 H20 3.1662 -0.4188 3.4888 H 1 noname 0.0247 65 H21 -0.2975 -0.9411 1.1845 H 1 noname 0.0580 66 H22 -1.1681 -2.5048 1.7855 H 1 noname 0.0580 67 H23 8.8231 -2.5491 -1.0901 H 1 noname 0.0634 68 H24 7.0180 -6.4155 -0.5963 H 1 noname 0.0630 69 H25 9.0681 -7.4868 -1.4907 H 1 noname 0.0650 70 H26 11.0942 -2.4820 -1.5233 H 1 noname 0.0479 71 H27 12.0491 -4.0380 -2.0044 H 1 noname 0.0479 72 H28 10.2618 -3.3414 -4.1004 H 1 noname 0.1225 73 H29 12.2013 -7.5609 -1.0922 H 1 noname 0.0535 74 H30 13.0793 -6.0497 -1.4293 H 1 noname 0.0535 75 H31 11.7132 -6.0497 -0.2884 H 1 noname 0.0535 76 H32 12.0861 -1.3141 -3.3319 H 1 noname 0.0431 77 H33 13.0410 -2.8700 -3.8130 H 1 noname 0.0431 78 H34 12.0906 -2.7878 -5.9653 H 1 noname 0.0329 79 H35 11.1357 -1.2318 -5.4842 H 1 noname 0.0329 80 H36 12.4641 -0.8379 -7.8259 H 1 noname 0.0626 81 H37 14.0717 -1.0807 -3.8500 H 1 noname 0.0626 82 H38 14.3916 0.5596 -8.5200 H 1 noname 0.0650 83 H39 15.9993 0.3168 -4.5441 H 1 noname 0.0650 84 H40 17.9413 0.0186 -6.5779 H 1 noname 0.0535 85 H41 16.9837 -0.3548 -8.0311 H 1 noname 0.0535 86 H42 18.0962 1.0347 -8.0311 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 35 36 1 41 36 37 1 42 37 38 2 43 37 39 1 44 38 40 1 45 39 41 2 46 40 42 2 47 41 42 1 48 42 43 1 49 43 44 1 50 2 45 1 51 2 46 1 52 3 47 1 53 3 48 1 54 4 49 1 55 5 50 1 56 5 51 1 57 7 52 1 58 7 53 1 59 7 54 1 60 17 55 1 61 18 56 1 62 19 57 1 63 19 58 1 64 21 59 1 65 22 60 1 66 22 61 1 67 23 62 1 68 23 63 1 69 23 64 1 70 24 65 1 71 24 66 1 72 25 67 1 73 26 68 1 74 29 69 1 75 31 70 1 76 31 71 1 77 33 72 1 78 34 73 1 79 34 74 1 80 34 75 1 81 35 76 1 82 35 77 1 83 36 78 1 84 36 79 1 85 38 80 1 86 39 81 1 87 40 82 1 88 41 83 1 89 44 84 1 90 44 85 1 91 44 86 1 @SUBSTRUCTURE 1 noname 1