@MOLECULE 71587440 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 0.7991 0.0620 0.6125 O.3 1 noname -0.3447 2 O2 1.9099 0.8260 -1.2104 O.3 1 noname -0.3474 3 C1 1.1615 -0.2721 -0.7118 C.3 1 noname 0.1661 4 C2 2.0401 -1.5246 -0.6997 C.3 1 noname 0.0046 5 C3 0.4928 1.4413 0.4278 C.3 1 noname 0.0817 6 C4 1.0580 1.9095 -0.9110 C.3 1 noname 0.0762 7 C5 -0.1117 -0.4191 -1.5475 C.3 1 noname -0.0104 8 C6 3.3023 -1.2541 0.1217 C.3 1 noname -0.0297 9 C7 -1.0253 1.6320 0.4352 C.3 1 noname -0.0363 10 C8 4.1236 -2.4247 0.1330 C.2 1 noname -0.0838 11 C9 5.2795 -2.4198 0.7909 C.2 1 noname -0.0822 12 C10 6.1007 -3.5904 0.8023 C.3 1 noname -0.0442 13 C11 5.7011 -1.2438 1.4868 C.3 1 noname -0.0442 14 H1 1.4873 -2.3518 -0.2545 H 1 noname 0.0324 15 H2 2.3196 -1.7823 -1.7212 H 1 noname 0.0324 16 H3 0.9338 1.9933 1.2578 H 1 noname 0.0625 17 H4 0.2560 1.9555 -1.6478 H 1 noname 0.0594 18 H5 1.5629 2.8745 -0.8683 H 1 noname 0.0594 19 H6 0.1543 -0.6771 -2.5726 H 1 noname 0.0285 20 H7 -0.7349 -1.2070 -1.1246 H 1 noname 0.0285 21 H8 -0.6615 0.5221 -1.5407 H 1 noname 0.0285 22 H9 3.0228 -0.9964 1.1432 H 1 noname 0.0311 23 H10 3.8551 -0.4268 -0.3235 H 1 noname 0.0311 24 H11 -1.2597 2.6871 0.2940 H 1 noname 0.0257 25 H12 -1.4292 1.2947 1.3898 H 1 noname 0.0257 26 H13 -1.4685 1.0500 -0.3728 H 1 noname 0.0257 27 H14 3.8317 -3.2388 -0.3487 H 1 noname 0.0575 28 H15 5.8288 -4.2167 1.6520 H 1 noname 0.0276 29 H16 5.8202 -1.4716 2.5461 H 1 noname 0.0276 30 H17 4.9518 -0.4615 1.3654 H 1 noname 0.0276 31 H18 6.6525 -0.9020 1.0794 H 1 noname 0.0276 32 H19 5.9515 -4.1479 -0.1224 H 1 noname 0.0276 33 H20 7.1477 -3.2990 0.8860 H 1 noname 0.0276 @BOND 1 1 3 1 2 1 5 1 3 2 3 1 4 2 6 1 5 3 4 1 6 3 7 1 7 4 8 1 8 4 14 1 9 4 15 1 10 5 6 1 11 5 9 1 12 5 16 1 13 6 17 1 14 6 18 1 15 7 19 1 16 7 20 1 17 7 21 1 18 8 10 1 19 8 22 1 20 8 23 1 21 9 24 1 22 9 25 1 23 9 26 1 24 10 11 2 25 10 27 1 26 11 12 1 27 11 13 1 28 12 28 1 29 12 32 1 30 12 33 1 31 13 29 1 32 13 30 1 33 13 31 1 @SUBSTRUCTURE 1 noname 1