@MOLECULE 68212798 70 74 1 SMALL USER_CHARGES @ATOM 1 S1 0.6221 -2.3596 -8.4390 S 1 noname -0.1124 2 O1 -1.6912 -0.0638 1.1294 O.3 1 noname -0.3930 3 O2 0.6257 -6.5604 -8.6807 O.3 1 noname -0.3785 4 O3 0.0002 -1.8168 -9.8142 O.2 1 noname -0.1972 5 O4 2.1978 -2.6030 -8.6484 O.2 1 noname -0.1972 6 N1 -1.2442 2.8568 -2.6111 N.3 1 noname 0.0264 7 N2 -1.1835 1.7226 -3.2673 N.2 1 noname -0.2981 8 N3 -0.2558 5.0862 -3.0012 N.2 1 noname -0.2201 9 N4 -0.1741 -3.8492 -7.9013 N.3 1 noname 0.0111 10 N5 0.9785 5.2385 -5.0044 N.2 1 noname -0.2577 11 N6 0.7715 7.1166 -3.6013 N.3 1 noname -0.0683 12 C1 -1.9800 3.0880 -1.3948 C.3 1 noname -0.0098 13 C2 -0.9977 3.0001 -0.1727 C.3 1 noname -0.0300 14 C3 -3.2987 2.2378 -1.3208 C.3 1 noname -0.0300 15 C4 -1.5869 2.3496 1.1114 C.3 1 noname -0.0252 16 C5 -3.0952 0.8965 -0.5707 C.3 1 noname -0.0252 17 C6 -2.4712 1.0890 0.8460 C.3 1 noname 0.0543 18 C7 -0.5161 3.7740 -3.2837 C.2 1 noname 0.1072 19 C8 -0.0182 3.1527 -4.4298 C.2 1 noname -0.0083 20 C9 -0.4508 1.8272 -4.3929 C.2 1 noname 0.0448 21 C10 -0.2083 0.7894 -5.3275 C.2 1 noname 0.0018 22 C11 0.7497 3.9287 -5.3303 C.2 1 noname 0.0359 23 C12 0.5016 5.8309 -3.8654 C.2 1 noname 0.0931 24 C13 0.2757 -1.1750 -7.2042 C.2 1 noname 0.0311 25 C14 -0.7826 -4.5154 -9.0996 C.3 1 noname 0.0401 26 C15 0.6711 -4.6703 -6.9454 C.3 1 noname 0.0401 27 C16 -1.1891 -0.2408 -5.4979 C.2 1 noname -0.0048 28 C17 1.0149 0.8266 -6.0847 C.2 1 noname -0.0048 29 C18 -0.9543 -1.2554 -6.4675 C.2 1 noname 0.0223 30 C19 1.2642 -0.1688 -7.0491 C.2 1 noname 0.0223 31 C20 0.7200 -6.2001 -7.2699 C.3 1 noname 0.0609 32 C21 0.1573 -5.6139 -9.6798 C.3 1 noname 0.0609 33 C22 1.9667 7.2030 -2.8583 C.3 1 noname 0.0029 34 C23 2.2748 8.6710 -2.5568 C.3 1 noname -0.0404 35 C24 3.5718 8.7647 -1.7505 C.3 1 noname -0.0549 36 C25 3.8799 10.2327 -1.4490 C.3 1 noname -0.0653 37 H1 -2.3436 4.1180 -1.4214 H 1 noname 0.0527 38 H2 -0.6221 3.9956 0.0638 H 1 noname 0.0287 39 H3 -4.0772 2.8172 -0.8245 H 1 noname 0.0287 40 H4 -3.6854 2.0541 -2.3232 H 1 noname 0.0287 41 H5 -0.1892 2.3422 -0.4916 H 1 noname 0.0287 42 H6 -4.0520 0.3824 -0.4795 H 1 noname 0.0293 43 H7 -2.3775 0.3183 -1.1528 H 1 noname 0.0293 44 H8 -2.1668 3.0910 1.6610 H 1 noname 0.0293 45 H9 -0.7764 2.0888 1.7920 H 1 noname 0.0293 46 H10 -3.2955 1.1104 1.5597 H 1 noname 0.0600 47 H11 -1.4055 -0.0427 2.0666 H 1 noname 0.2104 48 H12 1.1196 3.5265 -6.1916 H 1 noname 0.0849 49 H13 -1.7364 -4.9635 -8.8209 H 1 noname 0.0469 50 H14 0.3111 -4.5264 -5.9267 H 1 noname 0.0469 51 H15 1.6858 -4.2819 -7.0324 H 1 noname 0.0469 52 H16 -0.9906 -3.7823 -9.8790 H 1 noname 0.0469 53 H17 -2.0396 -0.2469 -4.9349 H 1 noname 0.0630 54 H18 1.6963 1.5684 -5.9241 H 1 noname 0.0630 55 H19 -0.0606 -6.7153 -6.7103 H 1 noname 0.0580 56 H20 1.6411 -6.6163 -6.8620 H 1 noname 0.0580 57 H21 -0.3593 -6.1510 -10.4752 H 1 noname 0.0580 58 H22 1.0416 -5.0968 -10.0522 H 1 noname 0.0580 59 H23 -1.6274 -2.0040 -6.6315 H 1 noname 0.0639 60 H24 2.1160 -0.1665 -7.6103 H 1 noname 0.0639 61 H25 0.0434 7.5010 -3.0885 H 1 noname 0.1312 62 H26 1.8531 6.6559 -1.9224 H 1 noname 0.0433 63 H27 2.7848 6.7710 -3.4347 H 1 noname 0.0433 64 H28 1.4567 9.1030 -1.9805 H 1 noname 0.0279 65 H29 2.3885 9.2180 -3.4927 H 1 noname 0.0279 66 H30 3.4581 8.2176 -0.8146 H 1 noname 0.0264 67 H31 4.3899 8.3327 -2.3269 H 1 noname 0.0264 68 H32 4.8039 10.2995 -0.8746 H 1 noname 0.0230 69 H33 3.0618 10.6647 -0.8727 H 1 noname 0.0230 70 H34 3.9935 10.7798 -2.3849 H 1 noname 0.0230 @BOND 1 1 4 2 2 1 5 2 3 1 9 1 4 1 24 1 5 2 17 1 6 2 47 1 7 3 31 1 8 3 32 1 9 6 7 1 10 6 12 1 11 6 18 1 12 7 20 2 13 8 18 2 14 8 23 1 15 9 25 1 16 9 26 1 17 10 22 1 18 10 23 2 19 11 23 1 20 11 33 1 21 11 61 1 22 12 13 1 23 12 14 1 24 12 37 1 25 13 15 1 26 13 38 1 27 13 41 1 28 14 16 1 29 14 39 1 30 14 40 1 31 15 17 1 32 15 44 1 33 15 45 1 34 16 17 1 35 16 42 1 36 16 43 1 37 17 46 1 38 18 19 1 39 19 20 1 40 19 22 2 41 20 21 1 42 21 27 2 43 21 28 1 44 22 48 1 45 24 29 2 46 24 30 1 47 25 32 1 48 25 49 1 49 25 52 1 50 26 31 1 51 26 50 1 52 26 51 1 53 27 29 1 54 27 53 1 55 28 30 2 56 28 54 1 57 29 59 1 58 30 60 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 33 34 1 64 33 62 1 65 33 63 1 66 34 35 1 67 34 64 1 68 34 65 1 69 35 36 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 36 70 1 @SUBSTRUCTURE 1 noname 1