@MOLECULE 76963902 48 48 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5817 -2.0127 -0.2405 O.2 1 noname -0.2761 2 N1 -5.7708 5.0120 -2.4768 N.3 1 noname -0.3166 3 N2 -0.5815 -1.1030 0.1856 N.3 1 noname -0.1406 4 C1 -3.5937 1.9256 -2.1947 C.3 1 noname -0.0516 5 C2 -4.5124 3.0564 -1.7274 C.3 1 noname -0.0406 6 C3 -3.2131 1.0505 -0.9988 C.3 1 noname -0.0449 7 C4 -4.8930 3.9314 -2.9234 C.3 1 noname -0.0048 8 C5 -6.1345 5.8481 -3.6196 C.3 1 noname -0.0048 9 C6 -2.2867 -0.0898 -1.4700 C.3 1 noname 0.0215 10 C7 -7.0532 6.9789 -3.1523 C.3 1 noname -0.0409 11 C8 -7.4338 7.8539 -4.3483 C.3 1 noname -0.0549 12 C9 -1.8019 -1.0544 -0.4591 C.2 1 noname 0.1287 13 C10 -8.3524 8.9847 -3.8810 C.3 1 noname -0.0653 14 C11 0.4926 -0.2327 0.1388 C.2 1 noname -0.0297 15 C12 1.8693 -0.6159 0.2493 C.2 1 noname -0.0347 16 C13 0.2310 1.1417 -0.0065 C.2 1 noname -0.0390 17 C14 2.9077 0.3510 0.0908 C.2 1 noname -0.0607 18 C15 2.2848 -2.0007 0.5608 C.3 1 noname 0.0053 19 C16 1.2337 2.0607 -0.3063 C.2 1 noname -0.0642 20 C17 2.5726 1.6831 -0.2208 C.2 1 noname -0.0645 21 H1 -4.1123 1.3198 -2.9377 H 1 noname 0.0267 22 H2 -2.6919 2.3492 -2.6366 H 1 noname 0.0267 23 H3 -5.4142 2.6327 -1.2855 H 1 noname 0.0279 24 H4 -3.9938 3.6622 -0.9844 H 1 noname 0.0279 25 H5 -4.1149 0.6269 -0.5569 H 1 noname 0.0271 26 H6 -2.6945 1.6564 -0.2557 H 1 noname 0.0271 27 H7 -5.4116 3.3256 -3.6664 H 1 noname 0.0427 28 H8 -3.9912 4.3551 -3.3652 H 1 noname 0.0427 29 H9 -6.6531 5.2423 -4.3627 H 1 noname 0.0427 30 H10 -5.2327 6.2718 -4.0615 H 1 noname 0.0427 31 H11 -2.7626 -0.6298 -2.2886 H 1 noname 0.0361 32 H12 -1.4159 0.4418 -1.8537 H 1 noname 0.0361 33 H13 -6.6164 4.6147 -2.0625 H 1 noname 0.1222 34 H14 -7.9550 6.5552 -2.7104 H 1 noname 0.0279 35 H15 -6.5346 7.5847 -2.4093 H 1 noname 0.0279 36 H16 -7.9524 7.2481 -5.0913 H 1 noname 0.0264 37 H17 -6.5320 8.2776 -4.7902 H 1 noname 0.0264 38 H18 -8.6236 9.6081 -4.7330 H 1 noname 0.0230 39 H19 -9.2543 8.5611 -3.4391 H 1 noname 0.0230 40 H20 -7.8338 9.5906 -3.1379 H 1 noname 0.0230 41 H21 -0.4555 -1.8891 0.7359 H 1 noname 0.1371 42 H22 -0.7138 1.4986 0.1139 H 1 noname 0.0639 43 H23 3.8984 0.1330 0.2054 H 1 noname 0.0625 44 H24 1.8770 -2.2935 1.5283 H 1 noname 0.0280 45 H25 1.9106 -2.6744 -0.2101 H 1 noname 0.0280 46 H26 3.3730 -2.0549 0.5937 H 1 noname 0.0280 47 H27 0.9809 3.0163 -0.5736 H 1 noname 0.0623 48 H28 3.3000 2.3898 -0.3539 H 1 noname 0.0622 @BOND 1 1 12 2 2 2 7 1 3 2 8 1 4 2 33 1 5 3 12 1 6 3 14 1 7 3 41 1 8 4 5 1 9 4 6 1 10 4 21 1 11 4 22 1 12 5 7 1 13 5 23 1 14 5 24 1 15 6 9 1 16 6 25 1 17 6 26 1 18 7 27 1 19 7 28 1 20 8 10 1 21 8 29 1 22 8 30 1 23 9 12 1 24 9 31 1 25 9 32 1 26 10 11 1 27 10 34 1 28 10 35 1 29 11 13 1 30 11 36 1 31 11 37 1 32 13 38 1 33 13 39 1 34 13 40 1 35 14 15 1 36 14 16 2 37 15 17 2 38 15 18 1 39 16 19 1 40 16 42 1 41 17 20 1 42 17 43 1 43 18 44 1 44 18 45 1 45 18 46 1 46 19 20 2 47 19 47 1 48 20 48 1 @SUBSTRUCTURE 1 noname 1