@MOLECULE 71315361 66 67 1 SMALL USER_CHARGES @ATOM 1 O1 -11.2595 1.3975 1.4901 O.3 1 noname -0.3813 2 O2 -0.2369 -0.7149 1.5651 O.3 1 noname -0.3870 3 O3 3.8592 0.4165 -2.9624 O.3 1 noname -0.2865 4 N1 -2.8982 -0.5630 0.5933 N.3 1 noname -0.3137 5 C1 -6.4956 0.6217 0.6024 C.3 1 noname -0.0520 6 C2 -7.6957 0.2348 1.4689 C.3 1 noname -0.0511 7 C3 -5.2697 -0.1819 1.0408 C.3 1 noname -0.0406 8 C4 -8.9216 1.0385 1.0304 C.3 1 noname -0.0296 9 C5 -4.0696 0.2049 0.1743 C.3 1 noname -0.0047 10 C6 -10.1217 0.6516 1.8970 C.3 1 noname 0.0467 11 C7 -1.7515 -0.1933 -0.2348 C.3 1 noname 0.0256 12 C8 -0.5256 -0.9970 0.2037 C.3 1 noname 0.0915 13 C9 -13.5992 1.8421 1.8558 C.3 1 noname -0.0293 14 C10 -14.7993 1.4552 2.7224 C.3 1 noname -0.0470 15 C11 -12.3733 1.0384 2.2943 C.3 1 noname 0.0467 16 C12 0.6196 -0.6278 -0.6232 C.2 1 noname -0.0563 17 C13 -16.0252 2.2589 2.2839 C.3 1 noname 0.0054 18 C14 -17.1704 1.8897 3.1109 C.2 1 noname -0.0579 19 C15 1.4521 0.4144 -0.2321 C.2 1 noname -0.0463 20 C16 0.8775 -1.3185 -1.8016 C.2 1 noname -0.0498 21 C17 2.5424 0.7659 -1.0194 C.2 1 noname -0.0274 22 C18 1.9678 -0.9670 -2.5889 C.2 1 noname -0.0315 23 C19 2.8002 0.0752 -2.1978 C.2 1 noname -0.0094 24 C20 -18.4047 2.4922 2.8975 C.2 1 noname -0.0653 25 C21 -17.0264 0.9357 4.1115 C.2 1 noname -0.0653 26 C22 3.4168 1.8605 -0.6086 C.3 1 noname 0.0093 27 C23 -19.4950 2.1407 3.6848 C.2 1 noname -0.0635 28 C24 -18.1167 0.5842 4.8987 C.2 1 noname -0.0635 29 C25 -19.3510 1.1867 4.6854 C.2 1 noname -0.0696 30 H1 -6.7172 0.4052 -0.4427 H 1 noname 0.0267 31 H2 -6.2924 1.6864 0.7177 H 1 noname 0.0267 32 H3 -7.8990 -0.8298 1.3536 H 1 noname 0.0267 33 H4 -7.4741 0.4513 2.5140 H 1 noname 0.0267 34 H5 -5.4730 -1.2466 0.9256 H 1 noname 0.0279 35 H6 -5.0481 0.0346 2.0859 H 1 noname 0.0279 36 H7 -9.1432 0.8220 -0.0146 H 1 noname 0.0290 37 H8 -8.7184 2.1032 1.1457 H 1 noname 0.0290 38 H9 -4.2912 -0.0116 -0.8708 H 1 noname 0.0427 39 H10 -3.8664 1.2696 0.2896 H 1 noname 0.0427 40 H11 -10.3250 -0.4130 1.7817 H 1 noname 0.0566 41 H12 -9.9001 0.8681 2.9421 H 1 noname 0.0566 42 H13 -1.9731 -0.4098 -1.2798 H 1 noname 0.0458 43 H14 -1.5482 0.8714 -0.1195 H 1 noname 0.0458 44 H15 -3.0888 -1.5612 0.4852 H 1 noname 0.1223 45 H16 -0.7288 -2.0616 0.0884 H 1 noname 0.0665 46 H17 -13.8208 1.6256 0.8108 H 1 noname 0.0290 47 H18 -13.3959 2.9067 1.9711 H 1 noname 0.0290 48 H19 -15.0025 0.3905 2.6071 H 1 noname 0.0271 49 H20 -14.5777 1.6717 3.7675 H 1 noname 0.0271 50 H21 -12.5766 -0.0262 2.1790 H 1 noname 0.0566 51 H22 -12.1517 1.2549 3.3394 H 1 noname 0.0566 52 H23 -16.2468 2.0424 1.2389 H 1 noname 0.0316 53 H24 -15.8219 3.3235 2.3992 H 1 noname 0.0316 54 H25 1.2629 0.9212 0.6326 H 1 noname 0.0630 55 H26 0.2666 -2.0832 -2.0886 H 1 noname 0.0627 56 H27 0.5483 -1.2297 1.8460 H 1 noname 0.2109 57 H28 2.1570 -1.4739 -3.4536 H 1 noname 0.0650 58 H29 -18.5104 3.1923 2.1633 H 1 noname 0.0625 59 H30 -16.1206 0.4935 4.2680 H 1 noname 0.0625 60 H31 2.8372 2.7807 -0.5356 H 1 noname 0.0280 61 H32 3.8562 1.6300 0.3619 H 1 noname 0.0280 62 H33 4.2099 1.9882 -1.3454 H 1 noname 0.0280 63 H34 -20.4008 2.5829 3.5282 H 1 noname 0.0622 64 H35 -18.0110 -0.1159 5.6330 H 1 noname 0.0622 65 H36 -20.1511 0.9288 5.2631 H 1 noname 0.0622 66 H37 3.8949 -0.1659 -3.7497 H 1 noname 0.2182 @BOND 1 1 10 1 2 1 15 1 3 2 12 1 4 2 56 1 5 3 23 1 6 3 66 1 7 4 9 1 8 4 11 1 9 4 44 1 10 5 6 1 11 5 7 1 12 5 30 1 13 5 31 1 14 6 8 1 15 6 32 1 16 6 33 1 17 7 9 1 18 7 34 1 19 7 35 1 20 8 10 1 21 8 36 1 22 8 37 1 23 9 38 1 24 9 39 1 25 10 40 1 26 10 41 1 27 11 12 1 28 11 42 1 29 11 43 1 30 12 16 1 31 12 45 1 32 13 14 1 33 13 15 1 34 13 46 1 35 13 47 1 36 14 17 1 37 14 48 1 38 14 49 1 39 15 50 1 40 15 51 1 41 16 19 2 42 16 20 1 43 17 18 1 44 17 52 1 45 17 53 1 46 18 24 2 47 18 25 1 48 19 21 1 49 19 54 1 50 20 22 2 51 20 55 1 52 21 23 2 53 21 26 1 54 22 23 1 55 22 57 1 56 24 27 1 57 24 58 1 58 25 28 2 59 25 59 1 60 26 60 1 61 26 61 1 62 26 62 1 63 27 29 2 64 27 63 1 65 28 29 1 66 28 64 1 67 29 65 1 @SUBSTRUCTURE 1 noname 1