@MOLECULE 71587306 31 30 1 SMALL USER_CHARGES @ATOM 1 O1 3.0676 -1.5038 0.0180 O.3 1 noname -0.2078 2 O2 4.9690 -2.4922 -0.5211 O.2 1 noname -0.2554 3 C1 0.8411 -0.4665 -0.0426 C.3 1 noname -0.0107 4 C2 -1.9337 -1.7660 0.4848 C.3 1 noname -0.0169 5 C3 2.0950 -0.7680 0.7643 C.3 1 noname 0.0598 6 C4 -0.1959 0.0003 0.8620 C.2 1 noname -0.0854 7 C5 -1.3883 -0.5562 1.1130 C.2 1 noname -0.0850 8 C6 -1.9851 -2.8743 1.4583 C.2 1 noname -0.0860 9 C7 -0.1556 -4.3782 0.6546 C.3 1 noname -0.0379 10 C8 -1.2365 -3.9979 1.5361 C.2 1 noname -0.0871 11 C9 1.2556 -4.3196 1.2746 C.3 1 noname -0.0619 12 C10 4.2988 -1.9621 0.3815 C.2 1 noname 0.1384 13 C11 4.9151 -1.8944 1.7168 C.3 1 noname 0.0220 14 H1 0.6428 -1.3858 -0.5789 H 1 noname 0.0333 15 H2 1.0639 0.2933 -0.7925 H 1 noname 0.0333 16 H3 -2.9398 -1.5434 0.1247 H 1 noname 0.0353 17 H4 -1.4006 -2.0949 -0.3935 H 1 noname 0.0353 18 H5 1.8249 -1.3274 1.6600 H 1 noname 0.0576 19 H6 2.5316 0.1580 1.1385 H 1 noname 0.0576 20 H7 0.0189 0.8271 1.3896 H 1 noname 0.0573 21 H8 -1.9547 -0.1078 1.8066 H 1 noname 0.0575 22 H9 -2.6459 -2.7918 2.1757 H 1 noname 0.0575 23 H10 -0.3399 -5.3792 0.2646 H 1 noname 0.0307 24 H11 -0.1204 -3.6442 -0.1505 H 1 noname 0.0307 25 H12 -1.4431 -4.6414 2.2686 H 1 noname 0.0572 26 H13 1.9922 -4.6236 0.5308 H 1 noname 0.0233 27 H14 1.3046 -4.9926 2.1306 H 1 noname 0.0233 28 H15 1.4673 -3.3012 1.6005 H 1 noname 0.0233 29 H16 4.2934 -2.4335 2.4316 H 1 noname 0.0336 30 H17 5.0022 -0.8524 2.0244 H 1 noname 0.0336 31 H18 5.9060 -2.3473 1.6830 H 1 noname 0.0336 @BOND 1 1 5 1 2 1 12 1 3 2 12 2 4 3 5 1 5 3 6 1 6 3 14 1 7 3 15 1 8 4 7 1 9 4 8 1 10 4 16 1 11 4 17 1 12 5 18 1 13 5 19 1 14 6 7 2 15 6 20 1 16 7 21 1 17 8 10 2 18 8 22 1 19 9 10 1 20 9 11 1 21 9 23 1 22 9 24 1 23 10 25 1 24 11 26 1 25 11 27 1 26 11 28 1 27 12 13 1 28 13 29 1 29 13 30 1 30 13 31 1 @SUBSTRUCTURE 1 noname 1