@MOLECULE 101786125 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.4903 -0.0164 0.1967 O.3 1 noname -0.2029 2 O2 3.1094 2.0436 0.8642 O.2 1 noname -0.2554 3 O3 4.9269 2.4629 2.3897 O.3 1 noname -0.2763 4 C1 0.1434 0.6322 0.2263 C.3 1 noname -0.0002 5 C2 -0.9307 0.5403 -0.8460 C.3 1 noname -0.0246 6 C3 -0.4374 -0.8266 -1.2807 C.3 1 noname -0.0331 7 C4 1.4551 0.5224 -0.6123 C.3 1 noname 0.0738 8 C5 -0.1552 -0.6357 1.0839 C.3 1 noname -0.0445 9 C6 1.0365 -0.5248 -1.6846 C.3 1 noname -0.0221 10 C7 -0.5477 -1.6889 0.0157 C.3 1 noname -0.0492 11 C8 0.0118 1.9647 0.9808 C.3 1 noname -0.0566 12 C9 -0.6402 1.5614 -1.9478 C.3 1 noname -0.0590 13 C10 -2.3727 0.5808 -0.3361 C.3 1 noname -0.0590 14 C11 3.2849 0.8070 0.9130 C.2 1 noname 0.0980 15 C12 4.2983 0.2796 1.7049 C.2 1 noname 0.0199 16 C13 5.1165 1.1274 2.4425 C.2 1 noname 0.0472 17 C14 4.4935 -1.0956 1.7592 C.2 1 noname 0.0009 18 C15 6.1298 0.6000 3.2343 C.2 1 noname -0.0161 19 C16 5.5069 -1.6229 2.5510 C.2 1 noname -0.0563 20 C17 6.3251 -0.7752 3.2886 C.2 1 noname -0.0283 21 H1 -0.9785 -1.2940 -2.1034 H 1 noname 0.0309 22 H2 1.6814 1.4777 -1.0858 H 1 noname 0.0615 23 H3 -1.0085 -0.4420 1.7338 H 1 noname 0.0273 24 H4 0.7335 -0.9056 1.6544 H 1 noname 0.0273 25 H5 1.0553 -0.0620 -2.6713 H 1 noname 0.0296 26 H6 1.5581 -1.4789 -1.6086 H 1 noname 0.0296 27 H7 -1.5848 -1.9891 0.1653 H 1 noname 0.0270 28 H8 0.1298 -2.5407 -0.0444 H 1 noname 0.0270 29 H9 0.7837 2.0256 1.7480 H 1 noname 0.0237 30 H10 -0.9710 2.0216 1.4489 H 1 noname 0.0237 31 H11 0.1292 2.7919 0.2808 H 1 noname 0.0237 32 H12 -3.0587 0.5088 -1.1801 H 1 noname 0.0236 33 H13 -2.5419 -0.2556 0.3420 H 1 noname 0.0236 34 H14 -1.4102 1.4956 -2.7164 H 1 noname 0.0236 35 H15 -0.6370 2.5647 -1.5217 H 1 noname 0.0236 36 H16 -2.5448 1.5181 0.1930 H 1 noname 0.0236 37 H17 0.3336 1.3515 -2.3901 H 1 noname 0.0236 38 H18 3.8932 -1.7176 1.2179 H 1 noname 0.0632 39 H19 6.7302 1.2221 3.7756 H 1 noname 0.0650 40 H20 5.6502 -2.6320 2.5909 H 1 noname 0.0622 41 H21 7.0687 -1.1622 3.8697 H 1 noname 0.0623 42 H22 5.5839 2.9091 2.9639 H 1 noname 0.2182 @BOND 1 7 1 1 2 1 14 1 3 2 14 2 4 3 16 1 5 3 42 1 6 4 5 1 7 4 7 1 8 4 8 1 9 4 11 1 10 5 6 1 11 5 12 1 12 5 13 1 13 6 9 1 14 6 10 1 15 6 21 1 16 7 9 1 17 7 22 1 18 8 10 1 19 8 23 1 20 8 24 1 21 9 25 1 22 9 26 1 23 10 27 1 24 10 28 1 25 11 29 1 26 11 30 1 27 11 31 1 28 12 34 1 29 12 35 1 30 12 37 1 31 13 32 1 32 13 33 1 33 13 36 1 34 14 15 1 35 15 16 1 36 15 17 2 37 16 18 2 38 17 19 1 39 17 38 1 40 18 20 1 41 18 39 1 42 19 20 2 43 19 40 1 44 20 41 1 @SUBSTRUCTURE 1 noname 1