@MOLECULE 76970187 69 68 1 SMALL USER_CHARGES @ATOM 1 O1 7.0084 -4.3422 0.0166 O.2 1 noname -0.2961 2 O2 3.4420 -4.0400 -2.2879 O.3 1 noname -0.2138 3 O3 2.2444 -5.6385 -1.2473 O.2 1 noname -0.2494 4 O4 5.6765 -8.1411 3.2498 O.2 1 noname -0.2985 5 N1 4.7971 -4.1407 0.3369 N.3 1 noname -0.0713 6 N2 3.6473 -8.2839 2.3039 N.3 1 noname -0.0909 7 C1 3.6951 0.6586 1.1296 C.3 1 noname -0.0533 8 C2 5.0488 -0.0019 0.8612 C.3 1 noname -0.0528 9 C3 3.8892 2.1659 1.3070 C.3 1 noname -0.0530 10 C4 4.8547 -1.5091 0.6838 C.3 1 noname -0.0450 11 C5 2.5355 2.8263 1.5754 C.3 1 noname -0.0498 12 C6 6.2084 -2.1696 0.4154 C.3 1 noname 0.0212 13 C7 2.7296 4.3336 1.7527 C.3 1 noname -0.0350 14 C8 6.0232 -3.6078 0.2461 C.2 1 noname 0.0407 15 C9 4.4762 -5.3004 -0.3982 C.3 1 noname 0.1004 16 C10 4.0907 -6.3677 0.5204 C.3 1 noname -0.0195 17 C11 1.4643 4.9509 2.0036 C.2 1 noname -0.0870 18 C12 5.2534 -6.6699 1.4678 C.3 1 noname 0.0230 19 C13 1.3912 6.2656 2.1905 C.2 1 noname -0.0859 20 C14 3.3134 -4.9982 -1.3456 C.2 1 noname 0.1440 21 C15 6.1353 8.2660 2.9828 C.3 1 noname -0.0498 22 C16 7.1447 8.4762 1.8524 C.3 1 noname -0.0532 23 C17 2.5779 7.0620 2.1405 C.3 1 noname -0.0169 24 C18 4.7499 8.7220 2.5208 C.3 1 noname -0.0350 25 C19 8.5301 8.0202 2.3144 C.3 1 noname -0.0561 26 C20 2.7598 7.7256 3.3940 C.2 1 noname -0.0859 27 C21 3.8064 8.5255 3.5773 C.2 1 noname -0.0870 28 C22 4.8679 -7.7372 2.3864 C.2 1 noname 0.0325 29 C23 9.5395 8.2304 1.1840 C.3 1 noname -0.0654 30 H1 3.0278 0.4748 0.2875 H 1 noname 0.0266 31 H2 3.2596 0.2392 2.0365 H 1 noname 0.0266 32 H3 5.4843 0.4176 -0.0458 H 1 noname 0.0267 33 H4 5.7161 0.1819 1.7032 H 1 noname 0.0267 34 H5 4.3246 2.5853 0.4000 H 1 noname 0.0267 35 H6 4.5565 2.3497 2.1490 H 1 noname 0.0267 36 H7 4.1874 -1.6929 -0.1582 H 1 noname 0.0271 37 H8 4.4192 -1.9285 1.5908 H 1 noname 0.0271 38 H9 1.8682 2.6425 0.7333 H 1 noname 0.0270 39 H10 2.1000 2.4069 2.4823 H 1 noname 0.0270 40 H11 6.6439 -1.7501 -0.4916 H 1 noname 0.0361 41 H12 6.8757 -1.9858 1.2574 H 1 noname 0.0361 42 H13 3.1650 4.7530 0.8458 H 1 noname 0.0309 43 H14 3.3969 4.5174 2.5948 H 1 noname 0.0309 44 H15 5.3443 -5.6153 -0.9773 H 1 noname 0.0578 45 H16 4.1302 -3.7287 0.9082 H 1 noname 0.1318 46 H17 3.2226 -6.0528 1.0995 H 1 noname 0.0293 47 H18 3.8426 -7.2642 -0.0479 H 1 noname 0.0293 48 H19 0.6428 4.3996 2.0382 H 1 noname 0.0572 49 H20 5.5015 -5.7734 2.0361 H 1 noname 0.0361 50 H21 6.1215 -6.9848 0.8887 H 1 noname 0.0361 51 H22 0.5153 6.6930 2.3642 H 1 noname 0.0575 52 H23 6.1006 7.2091 3.2470 H 1 noname 0.0270 53 H24 6.4380 8.8483 3.8531 H 1 noname 0.0270 54 H25 6.8420 7.8939 0.9821 H 1 noname 0.0266 55 H26 7.1794 9.5332 1.5882 H 1 noname 0.0266 56 H27 2.4848 7.8035 1.3470 H 1 noname 0.0353 57 H28 3.4370 6.4217 1.9403 H 1 noname 0.0353 58 H29 4.4472 8.1398 1.6504 H 1 noname 0.0309 59 H30 4.7846 9.7790 2.2566 H 1 noname 0.0309 60 H31 8.4954 6.9633 2.5786 H 1 noname 0.0264 61 H32 8.8328 8.6025 3.1847 H 1 noname 0.0264 62 H33 2.1067 7.5896 4.1255 H 1 noname 0.0575 63 H34 3.9324 8.9850 4.4452 H 1 noname 0.0572 64 H35 10.5265 7.9055 1.5131 H 1 noname 0.0230 65 H36 9.2369 7.6481 0.3137 H 1 noname 0.0230 66 H37 9.5743 9.2874 0.9198 H 1 noname 0.0230 67 H38 2.6555 -3.5369 -2.5857 H 1 noname 0.2213 68 H39 3.0198 -7.9704 1.6339 H 1 noname 0.1271 69 H40 3.3912 -8.9930 2.9142 H 1 noname 0.1271 @BOND 1 1 14 2 2 2 20 1 3 2 67 1 4 3 20 2 5 4 28 2 6 5 14 1 7 15 5 1 8 5 45 1 9 6 28 1 10 6 68 1 11 6 69 1 12 7 8 1 13 7 9 1 14 7 30 1 15 7 31 1 16 8 10 1 17 8 32 1 18 8 33 1 19 9 11 1 20 9 34 1 21 9 35 1 22 10 12 1 23 10 36 1 24 10 37 1 25 11 13 1 26 11 38 1 27 11 39 1 28 12 14 1 29 12 40 1 30 12 41 1 31 13 17 1 32 13 42 1 33 13 43 1 34 15 16 1 35 15 20 1 36 15 44 1 37 16 18 1 38 16 46 1 39 16 47 1 40 17 19 2 41 17 48 1 42 18 28 1 43 18 49 1 44 18 50 1 45 19 23 1 46 19 51 1 47 21 22 1 48 21 24 1 49 21 52 1 50 21 53 1 51 22 25 1 52 22 54 1 53 22 55 1 54 23 26 1 55 23 56 1 56 23 57 1 57 24 27 1 58 24 58 1 59 24 59 1 60 25 29 1 61 25 60 1 62 25 61 1 63 26 27 2 64 26 62 1 65 27 63 1 66 29 64 1 67 29 65 1 68 29 66 1 @SUBSTRUCTURE 1 noname 1