@MOLECULE 71587498 48 49 1 SMALL USER_CHARGES @ATOM 1 S1 1.9822 0.0447 2.9443 S 1 noname 0.0031 2 S2 1.9856 3.2743 3.3847 S.3 1 noname -0.0794 3 S3 3.2550 6.0482 2.5730 S 1 noname -0.0938 4 O1 1.6424 -0.2422 4.4851 O.2 1 noname -0.1883 5 O2 0.7638 -0.4451 2.0025 O.2 1 noname -0.1883 6 O3 1.5423 -5.1430 3.7101 O.3 1 noname -0.3845 7 O4 3.3174 6.4109 4.1198 O.2 1 noname -0.1937 8 O5 4.6373 6.4256 1.8839 O.2 1 noname -0.1937 9 N1 4.4986 1.6416 -0.4194 N.3 1 noname -0.3097 10 N2 1.9734 6.9391 1.8223 N.3 1 noname -0.0056 11 C1 3.5360 -0.8453 2.4298 C.3 1 noname 0.0756 12 C2 4.3323 -0.1134 1.3083 C.3 1 noname -0.0138 13 C3 3.5960 1.0424 0.5623 C.3 1 noname 0.0360 14 C4 3.0999 2.0921 1.4822 C.2 1 noname 0.0798 15 C5 3.1834 -2.2597 1.9649 C.3 1 noname -0.0314 16 C6 2.2974 1.7485 2.5693 C.2 1 noname 0.1207 17 C7 2.5151 -3.0215 3.1111 C.3 1 noname -0.0281 18 C8 3.4414 3.4701 1.4095 C.2 1 noname 0.0737 19 C9 2.9632 4.3528 2.3896 C.2 1 noname 0.1240 20 C10 4.9132 0.6248 -1.3846 C.3 1 noname -0.0045 21 C11 2.1626 -4.4359 2.6463 C.3 1 noname 0.0464 22 C12 5.8577 1.2519 -2.4120 C.3 1 noname -0.0435 23 C13 6.2916 0.1878 -3.4221 C.3 1 noname -0.0642 24 C14 1.2151 -6.4557 3.2787 C.3 1 noname 0.0356 25 H1 4.1939 -0.9623 3.2909 H 1 noname 0.0504 26 H2 4.6921 -0.8430 0.5828 H 1 noname 0.0302 27 H3 5.1994 0.3541 1.7750 H 1 noname 0.0302 28 H4 2.7176 0.5746 0.1176 H 1 noname 0.0517 29 H5 2.4993 -2.2039 1.1181 H 1 noname 0.0283 30 H6 4.0925 -2.7803 1.6639 H 1 noname 0.0283 31 H7 5.3220 2.0143 0.0577 H 1 noname 0.1228 32 H8 1.6061 -2.5008 3.4122 H 1 noname 0.0290 33 H9 3.1992 -3.0773 3.9579 H 1 noname 0.0290 34 H10 4.0295 3.8145 0.6507 H 1 noname 0.0652 35 H11 4.0350 0.2274 -1.8935 H 1 noname 0.0428 36 H12 5.4275 -0.1826 -0.8635 H 1 noname 0.0428 37 H13 1.4785 -4.3801 1.7995 H 1 noname 0.0566 38 H14 3.0716 -4.9566 2.3452 H 1 noname 0.0566 39 H15 5.3434 2.0594 -2.9332 H 1 noname 0.0277 40 H16 6.7359 1.6493 -1.9031 H 1 noname 0.0277 41 H17 6.9645 0.6346 -4.1540 H 1 noname 0.0231 42 H18 5.4134 -0.2096 -3.9310 H 1 noname 0.0231 43 H19 6.8060 -0.6196 -2.9010 H 1 noname 0.0231 44 H20 1.0731 6.5691 2.1341 H 1 noname 0.1404 45 H21 2.0453 6.8493 0.8069 H 1 noname 0.1404 46 H22 0.7390 -6.9984 4.0953 H 1 noname 0.0529 47 H23 0.5310 -6.3999 2.4319 H 1 noname 0.0529 48 H24 2.1242 -6.9764 2.9776 H 1 noname 0.0529 @BOND 1 1 4 2 2 1 5 2 3 1 11 1 4 1 16 1 5 2 16 1 6 2 19 1 7 3 7 2 8 3 8 2 9 3 10 1 10 3 19 1 11 6 21 1 12 6 24 1 13 13 9 1 14 9 20 1 15 9 31 1 16 10 44 1 17 10 45 1 18 11 12 1 19 11 15 1 20 11 25 1 21 12 13 1 22 12 26 1 23 12 27 1 24 13 14 1 25 13 28 1 26 14 16 2 27 14 18 1 28 15 17 1 29 15 29 1 30 15 30 1 31 17 21 1 32 17 32 1 33 17 33 1 34 18 19 2 35 18 34 1 36 20 22 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 23 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 23 43 1 47 24 46 1 48 24 47 1 49 24 48 1 @SUBSTRUCTURE 1 noname 1