@MOLECULE 60194680 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 0.4373 2.0392 -0.7693 O.3 1 noname -0.2031 2 O2 6.2658 2.6534 1.0695 O.3 1 noname -0.2469 3 O3 6.9572 2.1642 3.2506 O.3 1 noname -0.2433 4 O4 3.3791 -5.0997 2.6255 O.3 1 noname -0.2667 5 O5 1.0773 -5.9599 1.3957 O.3 1 noname -0.2667 6 O6 3.3212 -0.9755 3.9090 O.3 1 noname -0.2825 7 O7 2.3812 2.6090 0.5010 O.2 1 noname -0.2565 8 C1 2.5008 -0.4827 1.1632 C.2 1 noname 0.0300 9 C2 1.5888 0.3190 0.3771 C.2 1 noname 0.0259 10 C3 2.1770 -1.8918 1.2092 C.2 1 noname -0.0162 11 C4 0.5353 -0.2154 -0.3526 C.2 1 noname 0.0202 12 C5 1.0169 -2.4030 0.4970 C.2 1 noname -0.0167 13 C6 3.6859 0.0969 1.7809 C.2 1 noname -0.0113 14 C7 0.2194 -1.5742 -0.3195 C.2 1 noname -0.0181 15 C8 -0.1515 0.7907 -1.1466 C.3 1 noname 0.0827 16 C9 1.5614 1.7639 0.0811 C.2 1 noname 0.0964 17 C10 2.9891 -2.8471 1.9103 C.2 1 noname -0.0025 18 C11 0.6142 -3.7705 0.5502 C.2 1 noname -0.0030 19 C12 4.4629 0.9746 0.9629 C.2 1 noname 0.0080 20 C13 4.0797 -0.1524 3.1542 C.2 1 noname 0.0145 21 C14 2.6107 -4.2149 1.9553 C.2 1 noname 0.0311 22 C15 1.4316 -4.6606 1.3018 C.2 1 noname 0.0308 23 C16 5.5480 1.6418 1.5797 C.2 1 noname 0.0219 24 C17 5.9190 1.3676 2.9052 C.2 1 noname 0.0439 25 C18 5.2368 0.4392 3.7354 C.2 1 noname 0.0142 26 C19 6.8204 3.2211 2.2647 C.3 1 noname 0.1587 27 C20 2.9435 -5.1782 3.9747 C.3 1 noname 0.0424 28 C21 1.6660 -6.6893 0.3290 C.3 1 noname 0.0424 29 H1 -0.5563 -1.9525 -0.8633 H 1 noname 0.0633 30 H2 -1.2107 0.7960 -0.8892 H 1 noname 0.0625 31 H3 -0.1144 0.5801 -2.2154 H 1 noname 0.0625 32 H4 3.8421 -2.5411 2.3784 H 1 noname 0.0657 33 H5 -0.2243 -4.0966 0.0697 H 1 noname 0.0657 34 H6 4.2445 1.1141 -0.0237 H 1 noname 0.0658 35 H7 5.5525 0.2129 4.6786 H 1 noname 0.0678 36 H8 6.1490 3.9900 2.6471 H 1 noname 0.0892 37 H9 7.7719 3.7163 2.0710 H 1 noname 0.0892 38 H10 3.7093 -1.0462 4.8061 H 1 noname 0.2182 39 H11 3.5639 -5.8926 4.5158 H 1 noname 0.0535 40 H12 1.9041 -5.5055 4.0024 H 1 noname 0.0535 41 H13 3.0280 -4.1969 4.4415 H 1 noname 0.0535 42 H14 1.3800 -7.7383 0.4048 H 1 noname 0.0535 43 H15 1.3188 -6.2858 -0.6222 H 1 noname 0.0535 44 H16 2.7512 -6.6035 0.3856 H 1 noname 0.0535 @BOND 1 1 15 1 2 1 16 1 3 2 23 1 4 2 26 1 5 3 24 1 6 3 26 1 7 4 21 1 8 4 27 1 9 5 22 1 10 5 28 1 11 6 20 1 12 6 38 1 13 7 16 2 14 8 9 1 15 8 10 2 16 8 13 1 17 9 11 2 18 9 16 1 19 10 12 1 20 10 17 1 21 11 14 1 22 11 15 1 23 12 14 2 24 12 18 1 25 13 19 2 26 13 20 1 27 14 29 1 28 15 30 1 29 15 31 1 30 17 21 2 31 17 32 1 32 18 22 2 33 18 33 1 34 19 23 1 35 19 34 1 36 20 25 2 37 21 22 1 38 23 24 2 39 24 25 1 40 25 35 1 41 26 36 1 42 26 37 1 43 27 39 1 44 27 40 1 45 27 41 1 46 28 42 1 47 28 43 1 48 28 44 1 @SUBSTRUCTURE 1 noname 1