@MOLECULE 66832842 73 77 1 SMALL USER_CHARGES @ATOM 1 S1 0.6014 0.5683 -0.4163 S.3 1 noname -0.1685 2 O1 5.8984 2.5849 -1.8183 O.3 1 noname -0.1899 3 O2 8.3745 5.7974 0.4306 O.2 1 noname -0.2801 4 O3 11.4378 5.3573 -3.0953 O.2 1 noname -0.2843 5 O4 4.8033 2.7812 0.2866 O.2 1 noname -0.2415 6 O5 3.7152 0.1513 0.0950 O.3 1 noname -0.1894 7 O6 5.3730 -1.5052 0.0300 O.2 1 noname -0.2414 8 N1 9.4321 5.3110 -1.7107 N.3 1 noname 0.0885 9 N2 6.0221 0.7728 -0.3686 N.3 1 noname 0.1390 10 N3 11.5461 4.7340 -0.7672 N.3 1 noname -0.0576 11 N4 -0.2400 0.1774 1.8402 N.2 1 noname -0.2176 12 C1 7.1692 1.9720 -2.0416 C.3 1 noname 0.0872 13 C2 8.4306 4.3058 -2.2476 C.3 1 noname 0.0328 14 C3 8.3969 2.8634 -1.6489 C.3 1 noname -0.0074 15 C4 7.0956 0.5607 -1.3774 C.3 1 noname 0.0606 16 C5 8.4411 4.2840 -3.7940 C.3 1 noname -0.0110 17 C6 10.8298 5.4722 0.2634 C.3 1 noname 0.0920 18 C7 6.9348 -0.5749 -2.4505 C.3 1 noname -0.0085 19 C8 9.3936 5.5596 -0.2530 C.2 1 noname 0.0995 20 C9 11.4156 6.8806 0.3823 C.3 1 noname -0.0226 21 C10 10.8820 5.1575 -1.9936 C.2 1 noname 0.0070 22 C11 5.4876 2.1403 -0.5401 C.2 1 noname 0.1044 23 C12 8.0932 5.6079 -4.3017 C.2 1 noname -0.0543 24 C13 7.9993 -0.7327 -3.5014 C.2 1 noname -0.0542 25 C14 5.0479 -0.3024 -0.0692 C.2 1 noname 0.1045 26 C15 12.8959 6.7873 0.7575 C.3 1 noname -0.0608 27 C16 10.6629 7.6563 1.4652 C.3 1 noname -0.0608 28 C17 8.9907 6.3022 -5.1047 C.2 1 noname -0.0568 29 C18 6.8646 6.1741 -3.9822 C.2 1 noname -0.0568 30 C19 7.6726 -1.6346 -4.5767 C.2 1 noname -0.0568 31 C20 9.2566 -0.0207 -3.4949 C.2 1 noname -0.0568 32 C21 8.6595 7.5627 -5.5880 C.2 1 noname -0.0604 33 C22 6.5335 7.4345 -4.4656 C.2 1 noname -0.0604 34 C23 8.5933 -1.7976 -5.6633 C.2 1 noname -0.0604 35 C24 10.1740 -0.1841 -4.5792 C.2 1 noname -0.0604 36 C25 7.4309 8.1288 -5.2685 C.2 1 noname -0.0616 37 C26 9.8200 -1.0605 -5.6531 C.2 1 noname -0.0616 38 C27 2.9289 -1.0051 0.2660 C.3 1 noname 0.0937 39 C28 1.6284 -0.4528 0.5849 C.2 1 noname 0.0677 40 C29 0.9356 -0.5177 1.7934 C.2 1 noname 0.0435 41 C30 -0.6757 0.8771 0.7605 C.2 1 noname 0.0714 42 H1 7.2345 1.8911 -3.1259 H 1 noname 0.0627 43 H2 7.4532 4.7130 -2.0173 H 1 noname 0.0482 44 H3 8.4731 2.9188 -0.5630 H 1 noname 0.0310 45 H4 9.3108 2.3446 -1.9382 H 1 noname 0.0310 46 H5 7.9955 0.2906 -0.8230 H 1 noname 0.0509 47 H6 7.7141 3.5550 -4.1521 H 1 noname 0.0332 48 H7 9.4352 4.0092 -4.1468 H 1 noname 0.0332 49 H8 10.8985 5.0031 1.2449 H 1 noname 0.0569 50 H9 5.9604 -0.4856 -2.9308 H 1 noname 0.0333 51 H10 6.8731 -1.5374 -1.9427 H 1 noname 0.0333 52 H11 11.3146 7.3979 -0.5718 H 1 noname 0.0318 53 H12 12.2839 4.1129 -0.6631 H 1 noname 0.1332 54 H13 13.3133 7.7906 0.8422 H 1 noname 0.0234 55 H14 12.9970 6.2700 1.7116 H 1 noname 0.0234 56 H15 13.4322 6.2346 -0.0140 H 1 noname 0.0234 57 H16 11.0803 8.6597 1.5499 H 1 noname 0.0234 58 H17 9.6083 7.7229 1.1979 H 1 noname 0.0234 59 H18 10.7640 7.1391 2.4193 H 1 noname 0.0234 60 H19 9.8922 5.8868 -5.3391 H 1 noname 0.0625 61 H20 6.2061 5.6646 -3.3931 H 1 noname 0.0625 62 H21 6.7939 -2.1524 -4.5648 H 1 noname 0.0625 63 H22 9.4893 0.5977 -2.7178 H 1 noname 0.0625 64 H23 9.3181 8.0722 -6.1772 H 1 noname 0.0622 65 H24 5.6319 7.8500 -4.2312 H 1 noname 0.0622 66 H25 8.3770 -2.4304 -6.4335 H 1 noname 0.0622 67 H26 11.0638 0.3145 -4.5870 H 1 noname 0.0622 68 H27 7.1879 9.0538 -5.6233 H 1 noname 0.0622 69 H28 10.4635 -1.1635 -6.4378 H 1 noname 0.0622 70 H29 2.8716 -1.5483 -0.6773 H 1 noname 0.0634 71 H30 3.3532 -1.6142 1.0642 H 1 noname 0.0634 72 H31 1.2840 -1.0496 2.5910 H 1 noname 0.0852 73 H32 -1.5224 1.4364 0.6570 H 1 noname 0.0958 @BOND 1 1 39 1 2 1 41 1 3 2 12 1 4 2 22 1 5 3 19 2 6 4 21 2 7 5 22 2 8 6 25 1 9 6 38 1 10 7 25 2 11 8 13 1 12 8 19 1 13 8 21 1 14 9 15 1 15 9 22 1 16 9 25 1 17 10 17 1 18 10 21 1 19 10 53 1 20 11 40 1 21 11 41 2 22 12 14 1 23 12 15 1 24 12 42 1 25 13 14 1 26 13 16 1 27 13 43 1 28 14 44 1 29 14 45 1 30 15 18 1 31 15 46 1 32 16 23 1 33 16 47 1 34 16 48 1 35 17 19 1 36 17 20 1 37 17 49 1 38 18 24 1 39 18 50 1 40 18 51 1 41 20 26 1 42 20 27 1 43 20 52 1 44 23 28 2 45 23 29 1 46 24 30 2 47 24 31 1 48 26 54 1 49 26 55 1 50 26 56 1 51 27 57 1 52 27 58 1 53 27 59 1 54 28 32 1 55 28 60 1 56 29 33 2 57 29 61 1 58 30 34 1 59 30 62 1 60 31 35 2 61 31 63 1 62 32 36 2 63 32 64 1 64 33 36 1 65 33 65 1 66 34 37 2 67 34 66 1 68 35 37 1 69 35 67 1 70 36 68 1 71 37 69 1 72 38 39 1 73 38 70 1 74 38 71 1 75 39 40 2 76 40 72 1 77 41 73 1 @SUBSTRUCTURE 1 noname 1