@MOLECULE 50145414 73 77 1 SMALL USER_CHARGES @ATOM 1 S1 5.0299 4.4167 0.3961 S 1 noname -0.0820 2 O1 5.0713 5.5975 -0.7035 O.2 1 noname -0.1923 3 O2 3.6234 3.6379 0.2561 O.2 1 noname -0.1923 4 N1 6.2878 3.3283 0.0587 N.3 1 noname 0.0975 5 C1 5.1911 5.0450 2.0409 C.2 1 noname 0.0614 6 C2 6.1119 2.5304 -0.9944 C.2 1 noname 0.0403 7 C3 5.1352 4.1274 3.1380 C.2 1 noname 0.1045 8 C4 5.3534 6.4518 2.2214 C.2 1 noname 0.0438 9 C5 5.4503 1.2827 -0.8756 C.2 1 noname 0.0652 10 C6 6.4812 2.9821 -2.2791 C.2 1 noname -0.0063 11 F1 4.9905 2.8513 2.9298 F 1 noname -0.1491 12 C7 5.2411 4.6403 4.4616 C.2 1 noname 0.0636 13 C8 5.4592 6.9656 3.5415 C.2 1 noname 0.0109 14 O3 5.1176 0.8051 0.3425 O.3 1 noname -0.2402 15 N2 5.1507 0.5650 -1.9993 N.2 1 noname -0.2234 16 C9 6.1885 2.2556 -3.4737 C.2 1 noname -0.0194 17 C10 5.4005 6.0532 4.6455 C.2 1 noname 0.0640 18 C11 6.1848 0.0177 0.8499 C.3 1 noname 0.0441 19 C12 5.4870 1.0157 -3.2466 C.2 1 noname 0.0003 20 C13 6.5794 2.7573 -4.7877 C.2 1 noname -0.0346 21 F2 5.4950 6.5229 5.8550 F 1 noname -0.1601 22 C14 6.2906 1.9622 -5.9455 C.2 1 noname -0.0153 23 C15 7.2569 4.0156 -5.0039 C.2 1 noname -0.0296 24 C16 6.6523 2.3888 -7.2427 C.2 1 noname 0.0057 25 C17 7.6476 4.4924 -6.2779 C.2 1 noname -0.0084 26 C18 7.3324 3.6563 -7.3836 C.2 1 noname 0.0425 27 C19 6.3970 1.6366 -8.4419 C.2 1 noname 0.0022 28 N3 7.6827 4.0571 -8.6395 N.2 1 noname -0.2540 29 C20 5.8454 0.4564 -8.4658 C.1 1 noname -0.0394 30 C21 6.7833 2.1146 -9.7045 C.2 1 noname -0.0140 31 C22 7.4434 3.3565 -9.7944 C.2 1 noname -0.0010 32 C23 5.3609 -0.6323 -8.4109 C.1 1 noname -0.0698 33 C24 4.7417 -1.8236 -8.1376 C.3 1 noname 0.0607 34 N4 4.4212 -1.9649 -6.7150 N.3 1 noname -0.2897 35 C25 4.0271 -3.3848 -6.4384 C.3 1 noname 0.0126 36 C26 3.5582 -0.8338 -6.1847 C.3 1 noname 0.0126 37 C27 2.9499 -3.5180 -5.3338 C.3 1 noname 0.0209 38 C28 2.0749 -1.2262 -6.0992 C.3 1 noname 0.0209 39 N5 1.8467 -2.5005 -5.3698 N.3 1 noname -0.0267 40 C29 0.6791 -2.7367 -4.7563 C.2 1 noname 0.0517 41 O4 -0.2312 -1.8809 -4.7941 O.2 1 noname -0.2518 42 O5 0.4859 -3.8990 -4.0973 O.3 1 noname -0.2003 43 C30 -0.7514 -4.1494 -3.4471 C.3 1 noname 0.0549 44 C31 -0.7085 -5.5266 -2.7819 C.3 1 noname -0.0409 45 H1 7.1770 3.1483 0.5025 H 1 noname 0.1507 46 H2 5.3959 7.1235 1.3640 H 1 noname 0.0641 47 H3 7.0140 3.9303 -2.3515 H 1 noname 0.0648 48 H4 5.2010 3.9652 5.3165 H 1 noname 0.0684 49 H5 5.5827 8.0364 3.7037 H 1 noname 0.0653 50 H6 6.1623 0.0342 1.9396 H 1 noname 0.0535 51 H7 6.0772 -1.0089 0.4999 H 1 noname 0.0535 52 H8 7.1340 0.4233 0.4999 H 1 noname 0.0535 53 H9 5.1899 0.3741 -4.0762 H 1 noname 0.0846 54 H10 5.7808 1.0049 -5.8363 H 1 noname 0.0636 55 H11 7.4892 4.6484 -4.1474 H 1 noname 0.0629 56 H12 8.1605 5.4463 -6.4001 H 1 noname 0.0645 57 H13 6.5740 1.5308 -10.6008 H 1 noname 0.0652 58 H14 7.7662 3.7716 -10.7492 H 1 noname 0.0839 59 H15 3.7983 -1.7819 -8.6821 H 1 noname 0.0570 60 H16 5.4796 -2.5873 -8.3835 H 1 noname 0.0570 61 H17 3.5712 -3.7425 -7.3617 H 1 noname 0.0444 62 H18 4.9273 -3.8642 -6.0539 H 1 noname 0.0444 63 H19 3.8898 -0.6580 -5.1613 H 1 noname 0.0444 64 H20 3.6235 -0.0350 -6.9235 H 1 noname 0.0444 65 H21 2.4537 -4.4723 -5.5108 H 1 noname 0.0449 66 H22 3.4634 -3.3378 -4.3894 H 1 noname 0.0449 67 H23 1.5839 -0.4593 -5.5001 H 1 noname 0.0449 68 H24 1.7435 -1.4153 -7.1203 H 1 noname 0.0449 69 H25 -0.8246 -3.3972 -2.6617 H 1 noname 0.0570 70 H26 -1.4964 -4.1815 -4.2421 H 1 noname 0.0570 71 H27 -0.7122 -5.4070 -1.6985 H 1 noname 0.0254 72 H28 -1.5809 -6.1046 -3.0867 H 1 noname 0.0254 73 H29 0.1982 -6.0492 -3.0867 H 1 noname 0.0254 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 16 2 16 12 17 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 19 1 22 17 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 26 1 30 26 28 2 31 27 29 1 32 27 30 1 33 28 31 1 34 29 32 3 35 30 31 2 36 32 33 1 37 33 34 1 38 34 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 39 1 43 38 39 1 44 39 40 1 45 40 41 2 46 40 42 1 47 42 43 1 48 43 44 1 49 4 45 1 50 8 46 1 51 10 47 1 52 12 48 1 53 13 49 1 54 18 50 1 55 18 51 1 56 18 52 1 57 19 53 1 58 22 54 1 59 23 55 1 60 25 56 1 61 30 57 1 62 31 58 1 63 33 59 1 64 33 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 43 69 1 74 43 70 1 75 44 71 1 76 44 72 1 77 44 73 1 @SUBSTRUCTURE 1 noname 1