@MOLECULE 68473438 32 32 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0618 0.9478 -1.5502 O.2 1 noname -0.2990 2 C1 0.7461 2.4563 -0.2880 C.3 1 noname -0.0033 3 C2 0.0582 1.0719 -0.5456 C.3 1 noname 0.0512 4 C3 0.4418 0.0581 0.4521 C.2 1 noname -0.0623 5 C4 2.0600 2.3034 0.3496 C.2 1 noname -0.0733 6 C5 0.9068 3.2006 -1.6151 C.3 1 noname -0.0554 7 C6 -0.0944 3.3506 0.6255 C.3 1 noname -0.0554 8 C7 -1.3921 1.2398 -0.5360 C.2 1 noname 0.0946 9 C8 1.5700 0.1542 1.1872 C.2 1 noname -0.0640 10 C9 2.4201 1.2030 1.0437 C.2 1 noname -0.0683 11 C10 -0.4135 -1.0708 0.6494 C.3 1 noname -0.0428 12 C11 -2.0143 1.7140 0.5765 C.2 1 noname 0.0166 13 C12 -3.1382 2.4159 0.4616 C.2 1 noname -0.0499 14 C13 -3.7925 2.9145 1.6313 C.3 1 noname -0.0465 15 H1 0.3548 0.6824 -1.5194 H 1 noname 0.0441 16 H2 2.7131 3.0428 0.2665 H 1 noname 0.0581 17 H3 1.3853 4.1635 -1.4359 H 1 noname 0.0239 18 H4 -0.0739 3.3600 -2.0633 H 1 noname 0.0239 19 H5 1.5235 2.6087 -2.2913 H 1 noname 0.0239 20 H6 0.4194 4.2998 0.7775 H 1 noname 0.0239 21 H7 -1.0646 3.5326 0.1631 H 1 noname 0.0239 22 H8 -0.2369 2.8565 1.5866 H 1 noname 0.0239 23 H9 1.7820 -0.5550 1.8447 H 1 noname 0.0622 24 H10 3.3195 1.1601 1.4553 H 1 noname 0.0619 25 H11 -0.7560 -1.0908 1.6840 H 1 noname 0.0276 26 H12 -1.2732 -0.9961 -0.0165 H 1 noname 0.0276 27 H13 0.1367 -1.9861 0.4310 H 1 noname 0.0276 28 H14 -1.6307 1.5368 1.4718 H 1 noname 0.0656 29 H15 -3.5218 2.5932 -0.4337 H 1 noname 0.0574 30 H16 -4.7989 2.4999 1.6893 H 1 noname 0.0273 31 H17 -3.8498 4.0018 1.5800 H 1 noname 0.0273 32 H18 -3.2275 2.6218 2.5163 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 17 1 14 6 18 1 15 6 19 1 16 7 20 1 17 7 21 1 18 7 22 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