@MOLECULE 91668178 32 32 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2988 1.1735 -1.1469 O.2 1 noname -0.2990 2 C1 0.7041 2.4984 -0.1569 C.3 1 noname -0.0033 3 C2 -0.0486 1.1604 -0.4721 C.3 1 noname 0.0512 4 C3 0.4570 0.0288 0.3242 C.2 1 noname -0.0623 5 C4 2.0953 2.2605 0.2481 C.2 1 noname -0.0733 6 C5 0.6799 3.4005 -1.3925 C.3 1 noname -0.0554 7 C6 0.0340 3.2775 0.9766 C.3 1 noname -0.0554 8 C7 -1.4761 1.3340 -0.2196 C.2 1 noname 0.0946 9 C8 1.6857 0.0269 0.8836 C.2 1 noname -0.0640 10 C9 2.5295 1.0807 0.7398 C.2 1 noname -0.0683 11 C10 -0.3859 -1.1111 0.5118 C.3 1 noname -0.0428 12 C11 -1.9106 1.6702 1.0244 C.2 1 noname 0.0166 13 C12 -3.0214 2.3872 1.1696 C.2 1 noname -0.0499 14 C13 -3.7588 2.8044 0.0176 C.3 1 noname -0.0465 15 H1 0.0873 0.8929 -1.5200 H 1 noname 0.0441 16 H2 2.7461 3.0008 0.1562 H 1 noname 0.0581 17 H3 0.5880 4.1976 1.1622 H 1 noname 0.0239 18 H4 -0.9904 3.5207 0.6942 H 1 noname 0.0239 19 H5 0.0268 2.6690 1.8809 H 1 noname 0.0239 20 H6 1.2034 4.3311 -1.1733 H 1 noname 0.0239 21 H7 -0.3533 3.6196 -1.6622 H 1 noname 0.0239 22 H8 1.1722 2.8934 -2.2223 H 1 noname 0.0239 23 H9 1.9775 -0.7594 1.4097 H 1 noname 0.0622 24 H10 3.4796 0.9822 1.0001 H 1 noname 0.0619 25 H11 -0.5679 -1.2571 1.5765 H 1 noname 0.0276 26 H12 -1.3345 -0.9497 -0.0002 H 1 noname 0.0276 27 H13 0.1023 -1.9953 0.1020 H 1 noname 0.0276 28 H14 -1.4002 1.3814 1.8220 H 1 noname 0.0656 29 H15 -3.3378 2.6320 2.0752 H 1 noname 0.0574 30 H16 -4.7677 2.3945 0.0638 H 1 noname 0.0273 31 H17 -3.8097 3.8930 -0.0066 H 1 noname 0.0273 32 H18 -3.2610 2.4439 -0.8826 H 1 noname 0.0273 @BOND 1 1 8 2 2 2 3 1 3 2 5 1 4 2 6 1 5 2 7 1 6 3 4 1 7 3 8 1 8 3 15 1 9 4 9 2 10 4 11 1 11 5 10 2 12 5 16 1 13 6 20 1 14 6 21 1 15 6 22 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 12 1 20 9 10 1 21 9 23 1 22 10 24 1 23 11 25 1 24 11 26 1 25 11 27 1 26 12 13 2 27 12 28 1 28 13 14 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 @SUBSTRUCTURE 1 noname 1