@MOLECULE 91864465 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.6320 3.6038 -0.0497 O.3 1 noname -0.2049 2 O2 2.6905 2.9987 0.5606 O.2 1 noname -0.2551 3 O3 -5.9270 3.7724 3.1472 O.3 1 noname -0.2203 4 O4 -7.3045 4.6335 1.6801 O.2 1 noname -0.2612 5 C1 -1.6911 2.6484 0.5431 C.3 1 noname 0.0105 6 C2 -1.0680 1.2339 0.8852 C.3 1 noname -0.0351 7 C3 -2.7478 2.4801 -0.4577 C.2 1 noname -0.0625 8 C4 -0.8030 3.8093 -0.0096 C.3 1 noname 0.0778 9 C5 -3.8963 1.5982 -0.0990 C.3 1 noname -0.0008 10 C6 -2.1927 0.2529 1.3605 C.3 1 noname -0.0492 11 C7 -3.3622 0.1797 0.3404 C.3 1 noname -0.0429 12 C8 -1.3491 4.0151 -1.4518 C.3 1 noname -0.0042 13 C9 -2.4780 3.1351 -1.6141 C.2 1 noname -0.0662 14 C10 -0.2636 0.5716 -0.2794 C.3 1 noname -0.0618 15 C11 -4.8182 2.2343 0.8990 C.2 1 noname -0.0204 16 C12 -3.1612 3.1013 -2.9311 C.3 1 noname -0.0435 17 C13 -5.5100 3.4064 0.8066 C.2 1 noname 0.0552 18 C14 1.5991 3.4902 0.9185 C.2 1 noname 0.1395 19 C15 -5.4724 4.3062 -0.3384 C.3 1 noname -0.0341 20 C16 -6.2825 3.9278 1.8569 C.2 1 noname 0.0924 21 C17 1.5009 4.0032 2.2913 C.3 1 noname 0.0220 22 H1 -2.1113 3.0302 1.4779 H 1 noname 0.0378 23 H2 -0.3808 1.3656 1.7292 H 1 noname 0.0307 24 H3 -0.9904 4.7411 0.5527 H 1 noname 0.0619 25 H4 -4.4863 1.3966 -0.9936 H 1 noname 0.0392 26 H5 -2.5834 0.5883 2.3235 H 1 noname 0.0270 27 H6 -1.7801 -0.7485 1.5295 H 1 noname 0.0270 28 H7 -4.1542 -0.4372 0.7662 H 1 noname 0.0276 29 H8 -3.0019 -0.3712 -0.5329 H 1 noname 0.0276 30 H9 -1.6664 5.0616 -1.6071 H 1 noname 0.0339 31 H10 -0.5868 3.7760 -2.1981 H 1 noname 0.0339 32 H11 0.0734 -0.4315 -0.0126 H 1 noname 0.0233 33 H12 0.6311 1.1311 -0.5318 H 1 noname 0.0233 34 H13 -0.8665 0.4917 -1.1787 H 1 noname 0.0233 35 H14 -4.9562 1.7385 1.7464 H 1 noname 0.0587 36 H15 -2.6056 3.6588 -3.6858 H 1 noname 0.0276 37 H16 -4.1423 3.5419 -2.9797 H 1 noname 0.0276 38 H17 -3.2436 2.0911 -3.3026 H 1 noname 0.0276 39 H18 -4.9831 5.2460 -0.0707 H 1 noname 0.0281 40 H19 -6.4464 4.5451 -0.7744 H 1 noname 0.0281 41 H20 -4.9084 3.8528 -1.1134 H 1 noname 0.0281 42 H21 1.3611 5.0839 2.2662 H 1 noname 0.0336 43 H22 0.6521 3.5386 2.7930 H 1 noname 0.0336 44 H23 2.4168 3.7679 2.8335 H 1 noname 0.0336 45 H24 -6.4803 4.1633 3.8493 H 1 noname 0.2216 @BOND 1 8 1 1 2 1 18 1 3 2 18 2 4 3 20 1 5 3 45 1 6 4 20 2 7 5 6 1 8 5 7 1 9 5 8 1 10 5 22 1 11 6 10 1 12 6 14 1 13 6 23 1 14 7 9 1 15 7 13 2 16 8 12 1 17 8 24 1 18 9 11 1 19 9 15 1 20 9 25 1 21 10 11 1 22 10 26 1 23 10 27 1 24 11 28 1 25 11 29 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 16 1 30 14 32 1 31 14 33 1 32 14 34 1 33 15 17 2 34 15 35 1 35 16 36 1 36 16 37 1 37 16 38 1 38 17 19 1 39 17 20 1 40 18 21 1 41 19 39 1 42 19 40 1 43 19 41 1 44 21 42 1 45 21 43 1 46 21 44 1 @SUBSTRUCTURE 1 noname 1