@MOLECULE 112500394 73 78 1 SMALL USER_CHARGES @ATOM 1 S1 -2.1607 -3.1274 -4.3583 S 1 noname -0.0454 2 O1 -2.9826 -2.9250 -2.8955 O.3 1 noname -0.1486 3 O2 -1.4110 -4.5296 -4.3553 O.2 1 noname -0.1687 4 O3 -3.2002 -3.0847 -5.5606 O.2 1 noname -0.1687 5 O4 8.4875 -0.5729 -7.5137 O.2 1 noname -0.3025 6 O5 -13.7484 6.2935 6.5732 O.2 1 noname -0.2917 7 O6 -14.6166 7.0825 4.1954 O.3 1 noname -0.2150 8 O7 -12.8692 7.9534 3.0726 O.2 1 noname -0.2533 9 N1 2.9400 1.2398 -5.6901 N.3 1 noname 0.0158 10 N2 -1.2040 1.8245 -2.4569 N.2 1 noname -0.1749 11 N3 -1.2329 2.5560 -1.4816 N.2 1 noname -0.1742 12 N4 3.8112 0.4993 -5.1839 N.2 1 noname -0.2851 13 N5 -8.6621 3.8402 4.3376 N.3 1 noname 0.0113 14 N6 -9.4690 4.6880 3.8907 N.2 1 noname -0.2845 15 C1 -0.2041 0.4093 -4.0054 C.2 1 noname 0.0277 16 C2 0.9081 0.2212 -4.9031 C.2 1 noname 0.0104 17 C3 1.8255 1.3067 -5.0230 C.2 1 noname 0.0082 18 C4 -0.2584 1.6505 -3.3023 C.2 1 noname 0.0047 19 C5 -1.1731 -0.6403 -3.8345 C.2 1 noname 0.0513 20 C6 -1.0040 -1.8555 -4.5506 C.2 1 noname 0.0347 21 C7 1.0695 -1.0140 -5.6146 C.2 1 noname -0.0117 22 C8 0.1046 -2.0406 -5.4244 C.2 1 noname 0.0297 23 C9 1.7253 2.5420 -4.3618 C.2 1 noname -0.0269 24 C10 0.6693 2.7090 -3.4817 C.2 1 noname 0.0009 25 C11 -4.4092 3.0620 0.9852 C.2 1 noname -0.0291 26 C12 -5.5370 3.2481 1.8577 C.2 1 noname -0.0592 27 C13 -2.2672 2.6633 -0.7286 C.2 1 noname 0.0097 28 C14 -3.1363 3.7034 1.2501 C.2 1 noname -0.0321 29 C15 -4.5595 2.2097 -0.1682 C.2 1 noname -0.0321 30 C16 -2.0385 3.5116 0.3875 C.2 1 noname -0.0018 31 C17 -3.4982 1.9961 -1.0413 C.2 1 noname -0.0018 32 C18 -6.7992 2.5817 1.5832 C.2 1 noname -0.0444 33 C19 -5.4037 4.0837 3.0321 C.2 1 noname -0.0444 34 C20 -7.6649 3.5636 3.5640 C.2 1 noname -0.0201 35 C21 -7.8962 2.7164 2.4398 C.2 1 noname -0.0457 36 C22 -6.4727 4.2518 3.9210 C.2 1 noname -0.0457 37 C23 4.9322 0.3205 -5.7390 C.2 1 noname 0.0072 38 C24 5.2671 0.9157 -6.9297 C.2 1 noname 0.0113 39 C25 5.7889 -0.5210 -5.1135 C.2 1 noname 0.0113 40 C26 -10.4219 5.0991 4.6021 C.2 1 noname 0.0171 41 C27 6.9727 -0.8267 -5.6724 C.2 1 noname 0.0359 42 C28 6.4293 0.6477 -7.5402 C.2 1 noname 0.0359 43 C29 7.4038 -0.2790 -6.9644 C.2 1 noname 0.0700 44 C30 -11.2898 5.9409 4.0026 C.2 1 noname 0.0552 45 C31 -10.6582 4.6723 5.8797 C.2 1 noname 0.0143 46 C32 -12.4256 6.3437 4.5971 C.2 1 noname 0.1143 47 C33 -11.7524 5.0110 6.5648 C.2 1 noname 0.0462 48 C34 -12.7258 5.9130 5.9634 C.2 1 noname 0.1052 49 C35 -13.2946 7.1499 3.9305 C.2 1 noname 0.1192 50 H1 -1.9689 -0.5140 -3.2092 H 1 noname 0.0647 51 H2 1.8601 -1.1527 -6.2439 H 1 noname 0.0630 52 H3 0.2084 -2.9247 -5.9223 H 1 noname 0.0640 53 H4 2.4036 3.2864 -4.5235 H 1 noname 0.0640 54 H5 0.5596 3.5834 -2.9681 H 1 noname 0.0646 55 H6 3.3017 2.1324 -5.8057 H 1 noname 0.1559 56 H7 -3.0342 4.3007 2.0706 H 1 noname 0.0629 57 H8 -5.4562 1.7573 -0.3461 H 1 noname 0.0629 58 H9 -1.1351 3.9548 0.5545 H 1 noname 0.0646 59 H10 -3.5902 1.3964 -1.8612 H 1 noname 0.0646 60 H11 -6.8866 2.0032 0.7476 H 1 noname 0.0629 61 H12 -4.5187 4.5567 3.2149 H 1 noname 0.0629 62 H13 -8.7872 2.2481 2.2746 H 1 noname 0.0640 63 H14 -6.4015 4.8250 4.7617 H 1 noname 0.0640 64 H15 -8.3302 4.1332 5.2007 H 1 noname 0.1559 65 H16 4.6370 1.5559 -7.3459 H 1 noname 0.0647 66 H17 5.5419 -0.9138 -4.2390 H 1 noname 0.0647 67 H18 6.6338 1.0882 -8.4029 H 1 noname 0.0664 68 H19 7.5783 -1.4463 -5.1933 H 1 noname 0.0664 69 H20 -11.0825 6.2732 3.0933 H 1 noname 0.0655 70 H21 -9.9890 4.0869 6.3150 H 1 noname 0.0647 71 H22 -11.9015 4.6519 7.4752 H 1 noname 0.0664 72 H23 -3.1458 -3.8014 -2.4885 H 1 noname 0.2388 73 H24 -15.1782 7.8790 4.0924 H 1 noname 0.2216 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 20 1 5 2 72 1 6 5 43 2 7 6 48 2 8 7 49 1 9 7 73 1 10 8 49 2 11 9 12 1 12 9 17 1 13 9 55 1 14 10 11 2 15 10 18 1 16 11 27 1 17 12 37 2 18 13 14 1 19 13 34 1 20 13 64 1 21 14 40 2 22 15 16 1 23 15 18 2 24 15 19 1 25 16 17 2 26 16 21 1 27 17 23 1 28 18 24 1 29 19 20 2 30 19 50 1 31 20 22 1 32 21 22 2 33 21 51 1 34 22 52 1 35 23 24 2 36 23 53 1 37 24 54 1 38 25 26 1 39 25 28 2 40 25 29 1 41 26 32 2 42 26 33 1 43 27 30 2 44 27 31 1 45 28 30 1 46 28 56 1 47 29 31 2 48 29 57 1 49 30 58 1 50 31 59 1 51 32 35 1 52 32 60 1 53 33 36 2 54 33 61 1 55 34 35 2 56 34 36 1 57 35 62 1 58 36 63 1 59 37 38 1 60 37 39 1 61 38 42 2 62 38 65 1 63 39 41 2 64 39 66 1 65 40 44 1 66 40 45 1 67 41 43 1 68 41 68 1 69 42 43 1 70 42 67 1 71 44 46 2 72 44 69 1 73 45 47 2 74 45 70 1 75 46 48 1 76 46 49 1 77 47 48 1 78 47 71 1 @SUBSTRUCTURE 1 noname 1