@MOLECULE 90479198 53 52 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9205 2.5482 -0.3003 O.3 1 noname -0.2069 2 O2 -2.1048 3.8664 -0.1055 O.2 1 noname -0.2542 3 C1 2.9729 0.0462 0.8322 C.3 1 noname -0.0533 4 C2 4.4190 0.5102 1.0180 C.3 1 noname -0.0533 5 C3 2.0676 1.2641 0.6369 C.3 1 noname -0.0533 6 C4 5.3243 -0.7076 1.2133 C.3 1 noname -0.0533 7 C5 0.6216 0.8001 0.4511 C.3 1 noname -0.0528 8 C6 6.7703 -0.2436 1.3991 C.3 1 noname -0.0533 9 C7 -0.2837 2.0179 0.2558 C.3 1 noname -0.0439 10 C8 7.6756 -1.4615 1.5943 C.3 1 noname -0.0535 11 C9 -1.7298 1.5539 0.0700 C.3 1 noname 0.0337 12 C10 -6.2603 3.1130 -0.1891 C.3 1 noname -0.0203 13 C11 9.1217 -0.9975 1.7802 C.3 1 noname -0.0561 14 C12 -4.8299 3.5471 0.1375 C.3 1 noname 0.0589 15 C13 -6.5685 1.7948 0.5239 C.3 1 noname -0.0513 16 C14 -2.5937 2.7161 -0.1163 C.2 1 noname 0.1400 17 C15 -7.2401 4.1892 0.2826 C.3 1 noname -0.0603 18 C16 10.0270 -2.2154 1.9754 C.3 1 noname -0.0654 19 C17 -7.9988 1.3607 0.1973 C.3 1 noname -0.0650 20 H1 2.6525 -0.5069 1.7151 H 1 noname 0.0266 21 H2 2.9081 -0.5989 -0.0440 H 1 noname 0.0266 22 H3 4.4838 1.1553 1.8942 H 1 noname 0.0266 23 H4 4.7394 1.0633 0.1351 H 1 noname 0.0266 24 H5 2.1324 1.9092 1.5131 H 1 noname 0.0266 25 H6 2.3880 1.8172 -0.2460 H 1 noname 0.0266 26 H7 5.0039 -1.2607 2.0962 H 1 noname 0.0266 27 H8 5.2595 -1.3528 0.3371 H 1 noname 0.0266 28 H9 0.3012 0.2470 1.3340 H 1 noname 0.0267 29 H10 0.5567 0.1549 -0.4251 H 1 noname 0.0267 30 H11 6.8352 0.4015 2.2753 H 1 noname 0.0266 31 H12 7.0907 0.3094 0.5162 H 1 noname 0.0266 32 H13 -0.2189 2.6630 1.1320 H 1 noname 0.0272 33 H14 0.0367 2.5710 -0.6271 H 1 noname 0.0272 34 H15 7.3552 -2.0146 2.4772 H 1 noname 0.0266 35 H16 7.6108 -2.1066 0.7181 H 1 noname 0.0266 36 H17 -2.0502 1.0008 0.9529 H 1 noname 0.0372 37 H18 -1.7946 0.9088 -0.8062 H 1 noname 0.0372 38 H19 -6.3616 2.9761 -1.2657 H 1 noname 0.0323 39 H20 9.1865 -0.3524 2.6564 H 1 noname 0.0264 40 H21 9.4421 -0.4444 0.8973 H 1 noname 0.0264 41 H22 -4.7286 3.6840 1.2141 H 1 noname 0.0575 42 H23 -4.6104 4.4862 -0.3705 H 1 noname 0.0575 43 H24 -6.4672 1.9317 1.6005 H 1 noname 0.0267 44 H25 -5.8704 1.0281 0.1878 H 1 noname 0.0267 45 H26 -8.2591 3.8799 0.0500 H 1 noname 0.0234 46 H27 -7.1388 4.3261 1.3592 H 1 noname 0.0234 47 H28 -7.0206 5.1283 -0.2253 H 1 noname 0.0234 48 H29 11.0572 -1.8848 2.1078 H 1 noname 0.0230 49 H30 9.7066 -2.7684 2.8583 H 1 noname 0.0230 50 H31 9.9622 -2.8605 1.0992 H 1 noname 0.0230 51 H32 -8.2184 0.4216 0.7053 H 1 noname 0.0230 52 H33 -8.6969 2.1274 0.5334 H 1 noname 0.0230 53 H34 -8.1001 1.2238 -0.8793 H 1 noname 0.0230 @BOND 1 1 14 1 2 1 16 1 3 2 16 2 4 3 4 1 5 3 5 1 6 3 20 1 7 3 21 1 8 4 6 1 9 4 22 1 10 4 23 1 11 5 7 1 12 5 24 1 13 5 25 1 14 6 8 1 15 6 26 1 16 6 27 1 17 7 9 1 18 7 28 1 19 7 29 1 20 8 10 1 21 8 30 1 22 8 31 1 23 9 11 1 24 9 32 1 25 9 33 1 26 10 13 1 27 10 34 1 28 10 35 1 29 11 16 1 30 11 36 1 31 11 37 1 32 12 14 1 33 12 15 1 34 12 17 1 35 12 38 1 36 13 18 1 37 13 39 1 38 13 40 1 39 14 41 1 40 14 42 1 41 15 19 1 42 15 43 1 43 15 44 1 44 17 45 1 45 17 46 1 46 17 47 1 47 18 48 1 48 18 49 1 49 18 50 1 50 19 51 1 51 19 52 1 52 19 53 1 @SUBSTRUCTURE 1 noname 1