@MOLECULE 98093606 48 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0654 -0.0782 -0.1944 O.3 1 noname -0.2062 2 O2 -2.1786 0.6945 0.6388 O.2 1 noname -0.2530 3 C1 -0.5590 2.1768 -0.5484 C.3 1 noname 0.0473 4 C2 -0.7567 2.1522 -2.0654 C.3 1 noname -0.0410 5 C3 -2.2497 2.2464 -2.3866 C.3 1 noname -0.0525 6 C4 -2.4474 2.2219 -3.9036 C.3 1 noname -0.0533 7 C5 0.9278 2.0830 -0.2285 C.3 1 noname -0.0167 8 C6 -3.9404 2.3161 -4.2249 C.3 1 noname -0.0533 9 C7 -4.1381 2.2915 -5.7418 C.3 1 noname -0.0533 10 C8 -5.6311 2.3857 -6.0631 C.3 1 noname -0.0533 11 C9 -5.8288 2.3612 -7.5801 C.3 1 noname -0.0533 12 C10 1.0989 0.6277 0.2192 C.3 1 noname 0.0572 13 C11 -1.0885 0.8773 0.0552 C.2 1 noname 0.1416 14 C12 -7.3218 2.4554 -7.9013 C.3 1 noname -0.0533 15 C13 -7.5195 2.4308 -9.4183 C.3 1 noname -0.0533 16 C14 -9.0125 2.5250 -9.7396 C.3 1 noname -0.0535 17 C15 -9.2102 2.5005 -11.2565 C.3 1 noname -0.0561 18 C16 -10.7032 2.5947 -11.5778 C.3 1 noname -0.0654 19 H1 -1.0369 3.0713 -0.1492 H 1 noname 0.0409 20 H2 -0.3562 1.2223 -2.4690 H 1 noname 0.0275 21 H3 -0.2346 2.9976 -2.5136 H 1 noname 0.0275 22 H4 -2.7718 1.4011 -1.9384 H 1 noname 0.0267 23 H5 -2.6502 3.1763 -1.9830 H 1 noname 0.0267 24 H6 -2.0469 1.2920 -4.3072 H 1 noname 0.0266 25 H7 -1.9253 3.0672 -4.3518 H 1 noname 0.0266 26 H8 1.1635 2.7486 0.6019 H 1 noname 0.0298 27 H9 1.5053 2.3322 -1.1187 H 1 noname 0.0298 28 H10 -4.4625 1.4707 -3.7767 H 1 noname 0.0266 29 H11 -4.3409 3.2460 -3.8212 H 1 noname 0.0266 30 H12 -3.7376 1.3616 -6.1455 H 1 noname 0.0266 31 H13 -3.6160 3.1369 -6.1900 H 1 noname 0.0266 32 H14 -6.1532 1.5404 -5.6149 H 1 noname 0.0266 33 H15 -6.0316 3.3156 -5.6595 H 1 noname 0.0266 34 H16 -5.4283 1.4313 -7.9837 H 1 noname 0.0266 35 H17 -5.3067 3.2065 -8.0283 H 1 noname 0.0266 36 H18 1.1807 0.5890 1.3054 H 1 noname 0.0573 37 H19 2.0104 0.1819 -0.1789 H 1 noname 0.0573 38 H20 -7.8439 1.6100 -7.4531 H 1 noname 0.0266 39 H21 -7.7223 3.3853 -7.4977 H 1 noname 0.0266 40 H22 -7.1190 1.5009 -9.8219 H 1 noname 0.0266 41 H23 -6.9974 3.2762 -9.8665 H 1 noname 0.0266 42 H24 -9.5346 1.6797 -9.2914 H 1 noname 0.0266 43 H25 -9.4130 3.4549 -9.3359 H 1 noname 0.0266 44 H26 -8.8097 1.5706 -11.6602 H 1 noname 0.0264 45 H27 -8.6881 3.3458 -11.7047 H 1 noname 0.0264 46 H28 -10.8441 2.5772 -12.6585 H 1 noname 0.0230 47 H29 -11.2253 1.7493 -11.1296 H 1 noname 0.0230 48 H30 -11.1037 3.5246 -11.1742 H 1 noname 0.0230 @BOND 1 1 12 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 7 1 6 3 13 1 7 3 19 1 8 4 5 1 9 4 20 1 10 4 21 1 11 5 6 1 12 5 22 1 13 5 23 1 14 6 8 1 15 6 24 1 16 6 25 1 17 7 12 1 18 7 26 1 19 7 27 1 20 8 9 1 21 8 28 1 22 8 29 1 23 9 10 1 24 9 30 1 25 9 31 1 26 10 11 1 27 10 32 1 28 10 33 1 29 11 14 1 30 11 34 1 31 11 35 1 32 12 36 1 33 12 37 1 34 14 15 1 35 14 38 1 36 14 39 1 37 15 16 1 38 15 40 1 39 15 41 1 40 16 17 1 41 16 42 1 42 16 43 1 43 17 18 1 44 17 44 1 45 17 45 1 46 18 46 1 47 18 47 1 48 18 48 1 @SUBSTRUCTURE 1 noname 1