@MOLECULE 119026157 50 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.6365 0.4815 0.3977 O.3 1 noname -0.1948 2 O2 2.0061 1.7148 -3.4595 O.3 1 noname -0.2063 3 O3 -0.8839 4.0456 1.9145 O.3 1 noname -0.2063 4 O4 -1.9387 -0.7601 -0.4689 O.3 1 noname -0.2091 5 O5 -1.3296 -0.0207 -2.4004 O.2 1 noname -0.2434 6 O6 1.5416 -0.0880 -2.2454 O.2 1 noname -0.2531 7 O7 0.9688 3.2646 1.0019 O.2 1 noname -0.2531 8 O8 1.4235 -0.8541 2.0707 O.2 1 noname -0.2541 9 C1 -0.3004 1.1711 -0.5101 C.3 1 noname 0.1812 10 C2 0.4936 1.9737 -1.6083 C.3 1 noname 0.0737 11 C3 -1.1029 2.2503 0.2814 C.3 1 noname 0.0737 12 C4 -1.2149 0.1558 -1.1590 C.2 1 noname 0.1525 13 C5 -0.2779 3.1763 1.0915 C.2 1 noname 0.1416 14 C6 1.3835 1.1407 -2.4222 C.2 1 noname 0.1416 15 C7 3.7352 2.0245 -5.1087 C.3 1 noname -0.0292 16 C8 -1.1069 5.5049 3.8189 C.3 1 noname -0.0292 17 C9 3.2417 1.1915 -3.9241 C.3 1 noname 0.0564 18 C10 -0.1988 4.5375 3.0569 C.3 1 noname 0.0564 19 C11 5.0665 1.4607 -5.6093 C.3 1 noname -0.0539 20 C12 -0.3687 6.0349 5.0498 C.3 1 noname -0.0539 21 C13 0.4466 -0.2327 1.5781 C.2 1 noname 0.1434 22 C14 5.5600 2.2938 -6.7940 C.3 1 noname -0.0653 23 C15 -1.2768 7.0022 5.8118 C.3 1 noname -0.0653 24 C16 -0.8161 -0.3687 2.3283 C.3 1 noname 0.0221 25 H1 -0.2101 2.4951 -2.2572 H 1 noname 0.0408 26 H2 -1.8354 1.7605 0.9230 H 1 noname 0.0408 27 H3 -1.7419 2.8263 -0.3879 H 1 noname 0.0408 28 H4 1.1195 2.7433 -1.1565 H 1 noname 0.0408 29 H5 2.9993 1.9857 -5.9118 H 1 noname 0.0290 30 H6 3.8743 3.0585 -4.7930 H 1 noname 0.0290 31 H7 -2.0106 4.9831 4.1339 H 1 noname 0.0290 32 H8 -1.3760 6.3382 3.1699 H 1 noname 0.0290 33 H9 0.0703 3.7042 3.7060 H 1 noname 0.0573 34 H10 0.7049 5.0593 2.7420 H 1 noname 0.0573 35 H11 3.1027 0.1575 -4.2398 H 1 noname 0.0573 36 H12 3.9777 1.2303 -3.1210 H 1 noname 0.0573 37 H13 4.9275 0.4267 -5.9251 H 1 noname 0.0264 38 H14 5.8025 1.4995 -4.8062 H 1 noname 0.0264 39 H15 -0.0996 5.2015 5.6989 H 1 noname 0.0264 40 H16 0.5350 6.5566 4.7348 H 1 noname 0.0264 41 H17 -1.5322 -1.2774 0.2404 H 1 noname 0.2214 42 H18 6.5085 1.8921 -7.1506 H 1 noname 0.0230 43 H19 4.8241 2.2550 -7.5971 H 1 noname 0.0230 44 H20 5.6991 3.3277 -6.4782 H 1 noname 0.0230 45 H21 -0.7509 7.3798 6.6887 H 1 noname 0.0230 46 H22 -2.1805 6.4804 6.1267 H 1 noname 0.0230 47 H23 -1.5459 7.8355 5.1627 H 1 noname 0.0230 48 H24 -0.6862 0.0318 3.3338 H 1 noname 0.0336 49 H25 -1.6042 0.1835 1.8163 H 1 noname 0.0336 50 H26 -1.0909 -1.4217 2.3893 H 1 noname 0.0336 @BOND 1 1 9 1 2 1 21 1 3 2 14 1 4 2 17 1 5 3 13 1 6 3 18 1 7 4 12 1 8 4 41 1 9 5 12 2 10 6 14 2 11 7 13 2 12 8 21 2 13 9 10 1 14 9 11 1 15 9 12 1 16 10 14 1 17 10 25 1 18 10 28 1 19 11 13 1 20 11 26 1 21 11 27 1 22 15 17 1 23 15 19 1 24 15 29 1 25 15 30 1 26 16 18 1 27 16 20 1 28 16 31 1 29 16 32 1 30 17 35 1 31 17 36 1 32 18 33 1 33 18 34 1 34 19 22 1 35 19 37 1 36 19 38 1 37 20 23 1 38 20 39 1 39 20 40 1 40 21 24 1 41 22 42 1 42 22 43 1 43 22 44 1 44 23 45 1 45 23 46 1 46 23 47 1 47 24 48 1 48 24 49 1 49 24 50 1 @SUBSTRUCTURE 1 noname 1