@MOLECULE 251606 63 68 1 SMALL USER_CHARGES @ATOM 1 S1 -7.2565 -5.1181 -0.9924 S 1 noname 0.0495 2 O1 -7.2888 -6.1329 0.2312 O.2 1 noname -0.1896 3 O2 -8.6251 -4.3106 -1.0475 O.2 1 noname -0.1896 4 C1 -5.8888 -3.9672 -0.7814 C.3 1 noname 0.1277 5 C2 -7.0385 -6.0344 -2.5263 C.3 1 noname 0.0469 6 C3 -4.6724 -4.8116 -0.7574 C.2 1 noname 0.0574 7 C4 -5.9512 -3.1056 -2.0885 C.3 1 noname -0.0016 8 C5 -6.1088 -3.2661 0.5921 C.3 1 noname -0.0016 9 N1 -3.6305 -4.4621 0.0288 N.2 1 noname -0.2328 10 C6 -4.6012 -5.9868 -1.5122 C.2 1 noname 0.0545 11 C7 -6.4203 -1.6423 -1.8096 C.3 1 noname 0.0488 12 C8 -5.5996 -1.8014 0.5224 C.3 1 noname 0.0488 13 C9 -2.5113 -5.1881 0.2000 C.2 1 noname 0.0578 14 O3 -5.6541 -6.4184 -2.3065 O.3 1 noname -0.2540 15 C10 -3.3857 -6.7146 -1.4385 C.2 1 noname 0.0735 16 O4 -5.9998 -0.9799 -0.5941 O.3 1 noname -0.3811 17 N2 -2.4250 -6.3141 -0.5467 N.2 1 noname -0.2180 18 C11 -1.4765 -4.7233 1.0699 C.2 1 noname 0.0100 19 C12 -5.2771 -6.9854 -3.5802 C.3 1 noname 0.0719 20 N3 -3.1829 -7.7214 -2.3654 N.3 1 noname -0.0766 21 C13 -0.3260 -5.4989 1.4197 C.2 1 noname -0.0150 22 C14 -1.5355 -3.3934 1.6096 C.2 1 noname 0.0158 23 C15 -4.1496 -8.0363 -3.4188 C.3 1 noname 0.0633 24 C16 -1.9389 -8.4683 -2.4017 C.3 1 noname 0.0286 25 C17 0.6914 -4.9705 2.2392 C.2 1 noname -0.0713 26 C18 0.0687 -6.7947 1.0962 C.2 1 noname -0.0328 27 C19 -0.5131 -2.8569 2.4321 C.2 1 noname 0.0234 28 C20 -4.6600 -9.4593 -3.0804 C.3 1 noname 0.0650 29 C21 -2.2289 -10.0001 -2.4548 C.3 1 noname 0.0600 30 N4 1.6521 -5.8896 2.4082 N.3 1 noname -0.0811 31 C22 0.6209 -3.6514 2.7530 C.2 1 noname 0.0019 32 C23 1.2961 -6.9958 1.7257 C.2 1 noname -0.1112 33 O5 -0.6160 -1.5978 2.9081 O.3 1 noname -0.2748 34 O6 -3.5345 -10.3947 -3.0098 O.3 1 noname -0.3782 35 C24 -1.2834 -1.6186 4.1613 C.3 1 noname 0.0423 36 H1 -7.0681 -7.1039 -2.3180 H 1 noname 0.0426 37 H2 -7.8387 -5.7771 -3.2202 H 1 noname 0.0426 38 H3 -6.0765 -5.7771 -2.9696 H 1 noname 0.0426 39 H4 -4.9269 -3.0308 -2.4537 H 1 noname 0.0313 40 H5 -6.7214 -3.5564 -2.7144 H 1 noname 0.0313 41 H6 -7.1860 -3.2150 0.7501 H 1 noname 0.0313 42 H7 -5.4760 -3.7827 1.3137 H 1 noname 0.0313 43 H8 -5.9746 -1.0252 -2.5898 H 1 noname 0.0567 44 H9 -7.5041 -1.6850 -1.7010 H 1 noname 0.0567 45 H10 -6.0341 -1.2853 1.3785 H 1 noname 0.0567 46 H11 -4.5167 -1.8587 0.4127 H 1 noname 0.0567 47 H12 -6.1668 -7.5073 -3.9327 H 1 noname 0.0589 48 H13 -4.8716 -6.1515 -4.1530 H 1 noname 0.0589 49 H14 -2.3954 -2.7625 1.3847 H 1 noname 0.0658 50 H15 -3.6280 -7.9919 -4.3749 H 1 noname 0.0520 51 H16 -1.4608 -8.1859 -3.3397 H 1 noname 0.0459 52 H17 -1.4467 -8.2541 -1.4530 H 1 noname 0.0459 53 H18 -0.4736 -7.5079 0.4753 H 1 noname 0.0643 54 H19 -5.0803 -9.4285 -2.0751 H 1 noname 0.0583 55 H20 -5.2717 -9.7978 -3.9167 H 1 noname 0.0583 56 H21 -1.5045 -10.4282 -3.1477 H 1 noname 0.0580 57 H22 -2.2637 -10.3444 -1.4212 H 1 noname 0.0580 58 H23 2.4943 -5.7699 2.9528 H 1 noname 0.1522 59 H24 1.4203 -3.2572 3.3804 H 1 noname 0.0670 60 H25 1.9002 -7.9023 1.6889 H 1 noname 0.0789 61 H26 -1.4471 -2.6515 4.4687 H 1 noname 0.0535 62 H27 -0.6722 -1.1101 4.9070 H 1 noname 0.0535 63 H28 -2.2433 -1.1101 4.0703 H 1 noname 0.0535 @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 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 2 23 18 22 1 24 23 19 1 25 20 24 1 26 23 20 1 27 21 25 1 28 21 26 1 29 22 27 2 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 2 34 26 32 2 35 27 33 1 36 27 31 1 37 28 34 1 38 29 34 1 39 30 32 1 40 33 35 1 41 5 36 1 42 5 37 1 43 5 38 1 44 7 39 1 45 7 40 1 46 8 41 1 47 8 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 12 46 1 52 19 47 1 53 19 48 1 54 22 49 1 55 23 50 1 56 24 51 1 57 24 52 1 58 26 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 31 59 1 65 32 60 1 66 35 61 1 67 35 62 1 68 35 63 1 @SUBSTRUCTURE 1 noname 1