@MOLECULE 102571 72 76 1 SMALL USER_CHARGES @ATOM 1 S1 -2.7839 -0.7292 13.6295 S 1 noname 0.0445 2 O1 -3.3693 -2.2029 13.7448 O.2 1 noname -0.1921 3 O2 -1.5742 -0.5583 14.6472 O.2 1 noname -0.1921 4 C1 -2.2002 -0.4451 11.9506 C.3 1 noname 0.0704 5 C2 -4.0741 0.4617 14.0257 C.3 1 noname 0.0462 6 C3 -1.9126 1.0785 11.7496 C.3 1 noname -0.0207 7 C4 -1.0806 -1.4802 11.6061 C.3 1 noname -0.0207 8 C5 -0.4688 1.3958 11.2575 C.3 1 noname 0.0046 9 C6 0.0015 -0.9739 10.5986 C.3 1 noname 0.0046 10 N1 -0.0756 0.4331 10.2351 N.3 1 noname -0.1299 11 C7 0.1385 0.8170 8.9212 C.2 1 noname -0.0103 12 C8 1.3082 0.5081 8.1491 C.2 1 noname -0.0315 13 C9 -0.8846 1.5757 8.2519 C.2 1 noname -0.0489 14 C10 1.4652 0.9341 6.8101 C.2 1 noname -0.0785 15 C11 2.4727 -0.1992 8.4602 C.2 1 noname -0.0340 16 C12 -0.7543 2.0273 6.9213 C.2 1 noname -0.0494 17 N2 2.6435 0.5014 6.2954 N.3 1 noname -0.0599 18 C13 0.4169 1.7071 6.2126 C.2 1 noname -0.0600 19 C14 3.2563 -0.1815 7.3060 C.2 1 noname -0.1172 20 C15 3.1613 0.6643 4.9965 C.2 1 noname 0.0455 21 N3 4.3398 0.0550 4.6320 N.2 1 noname -0.2407 22 C16 2.5011 1.4406 3.9959 C.2 1 noname -0.0304 23 C17 4.8631 0.1983 3.3680 C.2 1 noname 0.0819 24 C18 3.0539 1.5891 2.7127 C.2 1 noname 0.0076 25 N4 4.2361 0.9615 2.4441 N.2 1 noname -0.2705 26 N5 6.1003 -0.2202 3.1330 N.3 1 noname -0.0674 27 C19 7.1689 0.6758 3.3422 C.3 1 noname 0.0143 28 C20 7.1486 1.3278 4.7814 C.3 1 noname -0.0365 29 C21 8.4163 -0.1459 2.9251 C.3 1 noname -0.0365 30 C22 8.5567 1.4793 5.4047 C.3 1 noname -0.0396 31 C23 9.1221 -0.7644 4.1689 C.3 1 noname -0.0396 32 C24 9.4373 0.2013 5.3573 C.3 1 noname 0.0452 33 C25 10.8460 0.5822 5.3144 C.2 1 noname 0.1415 34 O3 11.6220 0.2101 6.2211 O.2 1 noname -0.2531 35 O4 11.3107 1.3363 4.2956 O.3 1 noname -0.2065 36 C26 12.6809 1.7068 4.2540 C.3 1 noname 0.0536 37 C27 12.9427 2.5530 3.0064 C.3 1 noname -0.0409 38 H1 -2.8341 -0.6025 11.0780 H 1 noname 0.0500 39 H2 -4.1684 0.5487 15.1081 H 1 noname 0.0426 40 H3 -3.8141 1.4328 13.6044 H 1 noname 0.0426 41 H4 -5.0213 0.1248 13.6044 H 1 noname 0.0426 42 H5 -2.5756 1.4030 10.9475 H 1 noname 0.0295 43 H6 -1.9928 1.5293 12.7388 H 1 noname 0.0295 44 H7 -0.5493 -1.6587 12.5409 H 1 noname 0.0295 45 H8 -1.5877 -2.3028 11.1018 H 1 noname 0.0295 46 H9 -0.4917 2.3630 10.7553 H 1 noname 0.0435 47 H10 0.2127 1.2311 12.0921 H 1 noname 0.0435 48 H11 0.9650 -1.0626 11.1005 H 1 noname 0.0435 49 H12 -0.1737 -1.4975 9.6588 H 1 noname 0.0435 50 H13 -1.8060 1.8211 8.7802 H 1 noname 0.0639 51 H14 2.7199 -0.6700 9.4117 H 1 noname 0.0643 52 H15 -1.5438 2.6125 6.4496 H 1 noname 0.0623 53 H16 0.5135 2.0629 5.1869 H 1 noname 0.0642 54 H17 4.2362 -0.6482 7.2052 H 1 noname 0.0796 55 H18 1.5531 1.9312 4.2168 H 1 noname 0.0675 56 H19 2.5722 2.1831 1.9361 H 1 noname 0.0841 57 H20 6.2223 -1.1701 2.8120 H 1 noname 0.1315 58 H21 7.0408 1.5364 2.6857 H 1 noname 0.0469 59 H22 6.7750 2.3437 4.6527 H 1 noname 0.0283 60 H23 6.6166 0.6292 5.4272 H 1 noname 0.0283 61 H24 8.0482 -0.9818 2.3302 H 1 noname 0.0283 62 H25 9.1201 0.5641 2.4907 H 1 noname 0.0283 63 H26 9.0718 2.2142 4.7859 H 1 noname 0.0275 64 H27 8.3872 1.6804 6.4624 H 1 noname 0.0275 65 H28 8.4110 -1.4874 4.5684 H 1 noname 0.0275 66 H29 10.0941 -1.0989 3.8064 H 1 noname 0.0275 67 H30 9.2699 -0.3430 6.2867 H 1 noname 0.0409 68 H31 12.8383 2.3375 5.1289 H 1 noname 0.0570 69 H32 13.2318 0.7720 4.1497 H 1 noname 0.0570 70 H33 13.1216 1.8977 2.1539 H 1 noname 0.0254 71 H34 12.0755 3.1820 2.8055 H 1 noname 0.0254 72 H35 13.8175 3.1820 3.1711 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 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 14 18 2 19 15 19 2 20 16 18 1 21 17 20 1 22 17 19 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 25 1 30 27 26 1 31 27 28 1 32 27 29 1 33 28 30 1 34 29 31 1 35 32 30 1 36 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 36 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 7 45 1 50 8 46 1 51 8 47 1 52 9 48 1 53 9 49 1 54 13 50 1 55 15 51 1 56 16 52 1 57 18 53 1 58 19 54 1 59 22 55 1 60 24 56 1 61 26 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 30 64 1 69 31 65 1 70 31 66 1 71 32 67 1 72 36 68 1 73 36 69 1 74 37 70 1 75 37 71 1 76 37 72 1 @SUBSTRUCTURE 1 noname 1