@MOLECULE 71586971 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8954 -3.3274 -6.8369 O.3 1 noname -0.3845 2 O2 1.8668 -1.3192 1.2748 O.3 1 noname -0.2750 3 N1 -2.0106 -1.2174 -2.5586 N.3 1 noname -0.3006 4 N2 -0.4652 -0.7049 -0.2337 N.3 1 noname -0.1221 5 C1 -0.8599 -2.1439 -2.3348 C.3 1 noname 0.0115 6 C2 -2.6769 -0.5742 -1.3641 C.3 1 noname 0.0115 7 C3 0.0841 -1.6810 -1.1649 C.3 1 noname 0.0160 8 C4 -1.9106 -0.7328 -0.0159 C.3 1 noname 0.0160 9 C5 -3.0202 -1.8837 -3.3797 C.3 1 noname 0.0005 10 C6 -2.4075 -2.2708 -4.7271 C.3 1 noname -0.0168 11 C7 0.3303 0.2868 0.3428 C.2 1 noname -0.0066 12 C8 -3.4640 -2.9682 -5.5863 C.3 1 noname 0.0475 13 C9 1.5197 -0.0275 1.0918 C.2 1 noname -0.0131 14 C10 -0.0412 1.6723 0.1633 C.2 1 noname -0.0589 15 C11 2.3365 1.0028 1.6434 C.2 1 noname -0.0349 16 C12 0.7534 2.7182 0.7083 C.2 1 noname -0.0753 17 C13 1.9390 2.3581 1.4377 C.2 1 noname -0.0825 18 C14 -3.8760 -3.9746 -7.6343 C.3 1 noname 0.0356 19 C15 1.2690 -1.8057 2.4674 C.3 1 noname 0.0424 20 H1 -1.2353 -3.1452 -2.1241 H 1 noname 0.0444 21 H2 -0.3078 -2.2883 -3.2634 H 1 noname 0.0444 22 H3 -3.6875 -0.9679 -1.2561 H 1 noname 0.0444 23 H4 -2.7941 0.4797 -1.6166 H 1 noname 0.0444 24 H5 -2.1895 -1.6771 0.4516 H 1 noname 0.0448 25 H6 -2.2142 0.0669 0.6597 H 1 noname 0.0448 26 H7 0.4331 -2.5536 -0.6127 H 1 noname 0.0448 27 H8 0.9837 -1.2203 -1.5729 H 1 noname 0.0448 28 H9 -3.8596 -1.2078 -3.5430 H 1 noname 0.0431 29 H10 -3.3700 -2.7806 -2.8685 H 1 noname 0.0431 30 H11 -2.0576 -1.3739 -5.2383 H 1 noname 0.0303 31 H12 -1.5680 -2.9467 -4.5638 H 1 noname 0.0303 32 H13 -4.3034 -2.2923 -5.7497 H 1 noname 0.0566 33 H14 -3.8139 -3.8651 -5.0752 H 1 noname 0.0566 34 H15 -0.8849 1.9029 -0.3615 H 1 noname 0.0640 35 H16 3.1807 0.7778 2.1698 H 1 noname 0.0650 36 H17 0.4899 3.6958 0.5853 H 1 noname 0.0623 37 H18 2.5201 3.1020 1.8241 H 1 noname 0.0623 38 H19 -3.4395 -4.2504 -8.5943 H 1 noname 0.0529 39 H20 -4.7154 -3.2988 -7.7977 H 1 noname 0.0529 40 H21 -4.2258 -4.8716 -7.1232 H 1 noname 0.0529 41 H22 1.5493 -2.8486 2.6151 H 1 noname 0.0535 42 H23 0.1846 -1.7286 2.3878 H 1 noname 0.0535 43 H24 1.6142 -1.2132 3.3147 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 18 1 3 2 13 1 4 2 19 1 5 3 5 1 6 3 6 1 7 3 9 1 8 4 7 1 9 4 8 1 10 4 11 1 11 5 7 1 12 5 20 1 13 5 21 1 14 6 8 1 15 6 22 1 16 6 23 1 17 7 26 1 18 7 27 1 19 8 24 1 20 8 25 1 21 9 10 1 22 9 28 1 23 9 29 1 24 10 12 1 25 10 30 1 26 10 31 1 27 11 13 1 28 11 14 2 29 12 32 1 30 12 33 1 31 13 15 2 32 14 16 1 33 14 34 1 34 15 17 1 35 15 35 1 36 16 17 2 37 16 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 @SUBSTRUCTURE 1 noname 1