@MOLECULE 76972612 30 29 1 SMALL USER_CHARGES @ATOM 1 O1 2.5998 -0.8496 0.4352 O.3 1 noname -0.3874 2 O2 1.5253 1.0900 1.8881 O.3 1 noname -0.3874 3 O3 1.3233 -2.9449 -0.7697 O.3 1 noname -0.3889 4 O4 -0.8993 2.2017 1.7379 O.3 1 noname -0.3878 5 O5 -2.7265 -0.3012 2.2183 O.3 1 noname -0.3934 6 N1 -1.3423 -2.7427 -1.9030 N.3 1 noname -0.3170 7 C1 1.1764 -0.9031 0.5703 C.3 1 noname 0.1097 8 C2 0.6920 0.5700 0.8492 C.3 1 noname 0.1106 9 C3 0.6988 -1.6653 -0.7202 C.3 1 noname 0.0950 10 C4 -0.7984 0.8682 1.2520 C.3 1 noname 0.1056 11 C5 -0.8275 -1.8825 -0.8039 C.3 1 noname 0.0237 12 C6 -1.3345 -0.0845 2.3436 C.3 1 noname 0.0718 13 C7 -2.8150 -2.8489 -1.8363 C.3 1 noname -0.0163 14 H1 1.0004 -1.5356 1.4424 H 1 noname 0.0656 15 H2 0.9406 1.1520 -0.0482 H 1 noname 0.0657 16 H3 1.0305 -1.1301 -1.6184 H 1 noname 0.0642 17 H4 -1.4303 0.8374 0.3692 H 1 noname 0.0652 18 H5 -1.2412 -0.8912 -0.9126 H 1 noname 0.0455 19 H6 -1.1920 -2.3099 0.1302 H 1 noname 0.0455 20 H7 -1.1187 0.3323 3.3274 H 1 noname 0.0591 21 H8 -0.8510 -1.0544 2.2271 H 1 noname 0.0591 22 H9 2.8353 -0.2583 -0.3100 H 1 noname 0.2106 23 H10 1.4315 0.5354 2.6906 H 1 noname 0.2106 24 H11 -1.0699 -2.3439 -2.8037 H 1 noname 0.1219 25 H12 1.0757 -3.4603 0.0262 H 1 noname 0.2106 26 H13 -0.6185 2.8268 1.0374 H 1 noname 0.2106 27 H14 -3.1707 -3.4822 -2.6490 H 1 noname 0.0391 28 H15 -3.2554 -1.8562 -1.9298 H 1 noname 0.0391 29 H16 -3.1048 -3.2865 -0.8810 H 1 noname 0.0391 30 H17 -3.0276 -0.9084 2.9261 H 1 noname 0.2101 @BOND 1 7 1 1 2 1 22 1 3 8 2 1 4 2 23 1 5 9 3 1 6 3 25 1 7 10 4 1 8 4 26 1 9 5 12 1 10 5 30 1 11 6 11 1 12 6 13 1 13 6 24 1 14 7 8 1 15 7 9 1 16 7 14 1 17 8 10 1 18 8 15 1 19 9 11 1 20 9 16 1 21 10 12 1 22 10 17 1 23 11 18 1 24 11 19 1 25 12 20 1 26 12 21 1 27 13 27 1 28 13 28 1 29 13 29 1 @SUBSTRUCTURE 1 noname 1