@MOLECULE 57369825 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 2.4155 -1.9528 -0.3536 O.3 1 noname -0.3420 2 O2 0.5845 -1.4258 -1.6768 O.3 1 noname -0.3457 3 O3 1.0645 -4.1060 1.7571 O.3 1 noname -0.3874 4 O4 2.1548 -5.1764 -2.0630 O.3 1 noname -0.3874 5 O5 2.0270 -6.4497 0.9572 O.3 1 noname -0.3874 6 O6 5.1254 -3.4789 -0.6486 O.3 1 noname -0.3874 7 O7 5.4315 -5.7228 0.7660 O.3 1 noname -0.3874 8 O8 -1.5351 3.0516 -6.6549 O.3 1 noname -0.2074 9 O9 -1.6098 3.7123 -4.5003 O.2 1 noname -0.2435 10 N1 3.9813 0.2276 -1.6362 N.3 1 noname -0.3233 11 N2 -0.1564 1.5190 -3.7728 N.2 1 noname -0.2200 12 N3 -0.1557 0.9385 -5.9698 N.3 1 noname -0.1036 13 C1 2.1165 -3.3903 -0.3658 C.3 1 noname 0.1178 14 C2 2.3302 -4.0046 1.0537 C.3 1 noname 0.1115 15 C3 2.9202 -4.0962 -1.5114 C.3 1 noname 0.1115 16 C4 3.0046 -5.4050 1.1041 C.3 1 noname 0.1111 17 C5 4.3165 -4.5891 -1.0551 C.3 1 noname 0.1111 18 C6 4.1731 -5.6314 0.0910 C.3 1 noname 0.1111 19 C7 1.9976 -1.2120 -1.5309 C.3 1 noname 0.1734 20 C8 2.5149 0.2518 -1.5057 C.3 1 noname 0.0580 21 C9 1.9355 1.0622 -2.6918 C.3 1 noname -0.0078 22 C10 0.6268 0.4645 -3.2955 C.3 1 noname 0.0798 23 C11 -0.2092 -0.4480 -2.3322 C.3 1 noname 0.0805 24 C12 -1.3325 -1.2493 -3.0335 C.3 1 noname -0.0364 25 C13 -0.5203 1.7699 -4.9845 C.2 1 noname 0.0218 26 C14 -1.2481 2.8706 -5.3435 C.2 1 noname 0.1161 27 H1 1.0462 -3.5072 -0.5634 H 1 noname 0.0661 28 H2 2.9719 -3.3300 1.6189 H 1 noname 0.0657 29 H3 3.1001 -3.4466 -2.3488 H 1 noname 0.0657 30 H4 3.3996 -5.5483 2.1193 H 1 noname 0.0657 31 H5 4.8327 -5.0528 -1.9066 H 1 noname 0.0657 32 H6 4.0044 -6.5983 -0.3824 H 1 noname 0.0657 33 H7 2.4370 -1.5718 -2.4504 H 1 noname 0.0939 34 H8 2.2338 0.7207 -0.5689 H 1 noname 0.0516 35 H9 1.7587 2.0962 -2.3776 H 1 noname 0.0307 36 H10 2.6587 1.0996 -3.5174 H 1 noname 0.0307 37 H11 0.9856 -0.2149 -4.0822 H 1 noname 0.0579 38 H12 -0.6565 0.1663 -1.5549 H 1 noname 0.0623 39 H13 0.6798 -3.2091 1.8053 H 1 noname 0.2106 40 H14 1.3244 -4.7675 -2.3981 H 1 noname 0.2106 41 H15 1.6091 -6.3136 0.0817 H 1 noname 0.2106 42 H16 5.2187 -2.8858 -1.4264 H 1 noname 0.2106 43 H17 5.3574 -6.4933 1.3664 H 1 noname 0.2106 44 H18 -2.0064 -0.5850 -3.5751 H 1 noname 0.0257 45 H19 -1.9082 -1.7855 -2.2747 H 1 noname 0.0257 46 H20 -0.9194 -1.9850 -3.7332 H 1 noname 0.0257 47 H21 4.3205 1.1909 -1.6094 H 1 noname 0.1188 48 H22 4.3720 -0.2762 -0.8391 H 1 noname 0.1188 49 H23 0.3461 0.1657 -5.7284 H 1 noname 0.1259 50 H24 -0.9401 0.6703 -6.4735 H 1 noname 0.1259 51 H25 -1.7588 3.9338 -6.9985 H 1 noname 0.2217 @BOND 1 1 13 1 2 19 1 1 3 2 19 1 4 2 23 1 5 14 3 1 6 3 39 1 7 15 4 1 8 4 40 1 9 16 5 1 10 5 41 1 11 17 6 1 12 6 42 1 13 7 18 1 14 7 43 1 15 8 26 1 16 8 51 1 17 9 26 2 18 20 10 1 19 10 47 1 20 10 48 1 21 22 11 1 22 11 25 2 23 12 25 1 24 12 49 1 25 12 50 1 26 13 14 1 27 13 15 1 28 13 27 1 29 14 16 1 30 14 28 1 31 15 17 1 32 15 29 1 33 16 18 1 34 16 30 1 35 17 18 1 36 17 31 1 37 18 32 1 38 19 20 1 39 19 33 1 40 20 21 1 41 20 34 1 42 21 22 1 43 21 35 1 44 21 36 1 45 22 23 1 46 22 37 1 47 23 24 1 48 23 38 1 49 24 44 1 50 24 45 1 51 24 46 1 52 25 26 1 @SUBSTRUCTURE 1 noname 1