@MOLECULE 109374010 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 0.4220 -7.2353 0.0850 S 1 noname -0.1166 2 S2 -4.0588 -5.0073 5.3082 S.2 1 noname -0.0817 3 O1 0.5018 -8.3602 -1.0606 O.2 1 noname -0.1975 4 O2 1.8380 -6.4789 0.0828 O.2 1 noname -0.1975 5 O3 0.5141 -13.0326 5.6202 O.3 1 noname -0.3949 6 O4 -4.0834 -3.6789 -1.4691 O.3 1 noname -0.2664 7 N1 0.0875 -7.9730 1.6500 N.3 1 noname 0.0095 8 N2 0.8671 -10.5478 2.8140 N.3 1 noname -0.2983 9 N3 -5.5311 -3.1081 2.2720 N.3 1 noname -0.0122 10 N4 -4.7439 -3.5122 1.3104 N.3 1 noname 0.0124 11 N5 -3.5063 -4.7262 2.7845 N.2 1 noname -0.1926 12 N6 -7.1001 -2.1332 3.4325 N.2 1 noname -0.2343 13 C1 1.2833 -8.0338 2.5439 C.3 1 noname 0.0293 14 C2 -0.8633 -9.1210 1.5152 C.3 1 noname 0.0293 15 C3 1.2931 -9.2632 3.4818 C.3 1 noname 0.0125 16 C4 -0.1587 -10.4955 1.7173 C.3 1 noname 0.0125 17 C5 0.2525 -11.4589 3.8032 C.3 1 noname 0.0216 18 C6 -0.8535 -6.0531 -0.2663 C.2 1 noname 0.0143 19 C7 1.2378 -12.1984 4.7276 C.3 1 noname 0.0559 20 C8 -1.7548 -5.5738 0.7037 C.2 1 noname 0.0460 21 C9 -0.9627 -5.5815 -1.5790 C.2 1 noname 0.0290 22 C10 -2.8138 -4.6849 0.3878 C.2 1 noname 0.0241 23 C11 -2.9551 -4.3008 -0.9863 C.2 1 noname 0.0507 24 C12 -3.6695 -4.3181 1.4892 C.2 1 noname 0.0130 25 C13 -1.9835 -4.6821 -1.9415 C.2 1 noname 0.0023 26 C14 -5.3864 -3.5084 3.5410 C.2 1 noname -0.0667 27 C15 -6.5652 -2.2503 2.2037 C.2 1 noname -0.0172 28 C16 -7.0027 -1.5009 1.0155 C.3 1 noname 0.0531 29 C17 -6.4026 -2.8949 4.2947 C.2 1 noname 0.0407 30 C18 -4.3313 -4.3654 3.7686 C.2 1 noname 0.0815 31 C19 -8.3706 -1.9745 0.5203 C.3 1 noname -0.0493 32 C20 -6.7532 -2.9894 5.7272 C.3 1 noname 0.0453 33 C21 -3.9620 -2.2314 -1.5523 C.3 1 noname 0.0506 34 C22 -8.7751 -1.1640 -0.7127 C.3 1 noname -0.0650 35 C23 -5.2637 -1.6409 -2.0980 C.3 1 noname -0.0410 36 H1 1.3387 -7.1223 3.1391 H 1 noname 0.0458 37 H2 -1.6673 -9.0143 2.2434 H 1 noname 0.0458 38 H3 -1.3288 -9.1105 0.5297 H 1 noname 0.0458 39 H4 2.1522 -8.1025 1.8894 H 1 noname 0.0458 40 H5 -0.9097 -11.2675 1.8851 H 1 noname 0.0444 41 H6 0.3959 -10.6436 0.7907 H 1 noname 0.0444 42 H7 0.6507 -9.0699 4.3409 H 1 noname 0.0444 43 H8 2.2690 -9.3960 3.9488 H 1 noname 0.0444 44 H9 -0.4678 -10.9069 4.4070 H 1 noname 0.0454 45 H10 -0.3275 -12.2149 3.2739 H 1 noname 0.0454 46 H11 1.8162 -11.4716 5.2978 H 1 noname 0.0576 47 H12 1.9121 -12.8082 4.1263 H 1 noname 0.0576 48 H13 -1.6645 -5.9054 1.6559 H 1 noname 0.0647 49 H14 -0.3041 -5.9410 -2.2677 H 1 noname 0.0640 50 H15 -2.0456 -4.3564 -2.9161 H 1 noname 0.0650 51 H16 -4.9162 -3.2174 0.4259 H 1 noname 0.0819 52 H17 -7.0504 -0.4383 1.2533 H 1 noname 0.0345 53 H18 -6.3211 -1.6765 0.1832 H 1 noname 0.0345 54 H19 1.1410 -13.5032 6.2083 H 1 noname 0.2100 55 H20 -9.1111 -1.8325 1.3074 H 1 noname 0.0268 56 H21 -8.3164 -3.0312 0.2587 H 1 noname 0.0268 57 H22 -7.7663 -3.3785 5.8284 H 1 noname 0.0296 58 H23 -6.6969 -2.0000 6.1810 H 1 noname 0.0296 59 H24 -6.0549 -3.6595 6.2286 H 1 noname 0.0296 60 H25 -9.7497 -1.5014 -1.0656 H 1 noname 0.0230 61 H26 -8.8293 -0.1072 -0.4512 H 1 noname 0.0230 62 H27 -8.0346 -1.3060 -1.4999 H 1 noname 0.0230 63 H28 -3.7669 -1.8255 -0.5596 H 1 noname 0.0568 64 H29 -3.1387 -1.9735 -2.2184 H 1 noname 0.0568 65 H30 -5.1727 -0.5565 -2.1603 H 1 noname 0.0254 66 H31 -6.0870 -1.8987 -1.4318 H 1 noname 0.0254 67 H32 -5.4587 -2.0468 -3.0906 H 1 noname 0.0254 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 18 1 5 2 30 2 6 5 19 1 7 5 54 1 8 6 23 1 9 6 33 1 10 7 13 1 11 7 14 1 12 8 15 1 13 8 16 1 14 8 17 1 15 9 10 1 16 9 26 1 17 9 27 1 18 10 24 1 19 10 51 1 20 11 24 2 21 11 30 1 22 12 27 2 23 12 29 1 24 13 15 1 25 13 36 1 26 13 39 1 27 14 16 1 28 14 37 1 29 14 38 1 30 15 42 1 31 15 43 1 32 16 40 1 33 16 41 1 34 17 19 1 35 17 44 1 36 17 45 1 37 18 20 2 38 18 21 1 39 19 46 1 40 19 47 1 41 20 22 1 42 20 48 1 43 21 25 2 44 21 49 1 45 22 23 2 46 22 24 1 47 23 25 1 48 25 50 1 49 26 29 2 50 26 30 1 51 27 28 1 52 28 31 1 53 28 52 1 54 28 53 1 55 29 32 1 56 31 34 1 57 31 55 1 58 31 56 1 59 32 57 1 60 32 58 1 61 32 59 1 62 33 35 1 63 33 63 1 64 33 64 1 65 34 60 1 66 34 61 1 67 34 62 1 68 35 65 1 69 35 66 1 70 35 67 1 @SUBSTRUCTURE 1 noname 1