@MOLECULE 71684428 60 60 1 SMALL USER_CHARGES @ATOM 1 O1 0.1643 0.2082 0.8923 O.3 1 noname -0.2047 2 O2 -0.2890 2.5162 0.5447 O.2 1 noname -0.2540 3 C1 1.3796 -0.4356 0.4115 C.3 1 noname 0.0673 4 C2 2.5314 0.5713 0.4292 C.3 1 noname -0.0261 5 C3 2.7502 1.0709 1.8587 C.3 1 noname -0.0508 6 C4 3.9021 2.0778 1.8764 C.3 1 noname -0.0532 7 C5 1.1967 -0.9932 -1.0385 C.3 1 noname -0.0256 8 C6 4.1209 2.5773 3.3059 C.3 1 noname -0.0533 9 C7 5.2727 3.5842 3.3236 C.3 1 noname -0.0533 10 C8 5.4915 4.0837 4.7532 C.3 1 noname -0.0533 11 C9 6.6433 5.0907 4.7709 C.3 1 noname -0.0533 12 C10 0.6867 0.1593 -1.9613 C.3 1 noname -0.0415 13 C11 6.8621 5.5902 6.2004 C.3 1 noname -0.0533 14 C12 8.0139 6.5971 6.2181 C.3 1 noname -0.0533 15 C13 8.2327 7.0966 7.6476 C.3 1 noname -0.0533 16 C14 -0.4946 0.9908 -1.3893 C.3 1 noname 0.0338 17 C15 9.3846 8.1035 7.6653 C.3 1 noname -0.0533 18 C16 9.6034 8.6031 9.0948 C.3 1 noname -0.0533 19 C17 -0.2075 1.3542 0.0911 C.2 1 noname 0.1409 20 C18 10.7552 9.6100 9.1125 C.3 1 noname -0.0535 21 C19 10.9740 10.1095 10.5420 C.3 1 noname -0.0561 22 C20 12.1258 11.1164 10.5597 C.3 1 noname -0.0654 23 H1 1.6482 -1.2722 1.0565 H 1 noname 0.0609 24 H2 2.2869 1.4145 -0.2169 H 1 noname 0.0293 25 H3 3.4407 0.0897 0.0695 H 1 noname 0.0293 26 H4 1.8410 1.5525 2.2185 H 1 noname 0.0267 27 H5 2.9948 0.2277 2.5048 H 1 noname 0.0267 28 H6 3.6575 2.9209 1.2304 H 1 noname 0.0266 29 H7 4.8113 1.5961 1.5167 H 1 noname 0.0266 30 H8 0.4648 -1.8008 -1.0275 H 1 noname 0.0293 31 H9 2.1209 -1.4291 -1.4180 H 1 noname 0.0293 32 H10 3.2116 3.0590 3.6657 H 1 noname 0.0266 33 H11 4.3654 1.7342 3.9520 H 1 noname 0.0266 34 H12 5.0282 4.4274 2.6776 H 1 noname 0.0266 35 H13 6.1819 3.1025 2.9639 H 1 noname 0.0266 36 H14 4.5823 4.5654 5.1129 H 1 noname 0.0266 37 H15 5.7360 3.2406 5.3992 H 1 noname 0.0266 38 H16 6.3988 5.9338 4.1248 H 1 noname 0.0266 39 H17 7.5525 4.6090 4.4111 H 1 noname 0.0266 40 H18 0.4067 -0.2496 -2.9322 H 1 noname 0.0273 41 H19 1.5206 0.8550 -2.0541 H 1 noname 0.0273 42 H20 5.9529 6.0718 6.5601 H 1 noname 0.0266 43 H21 7.1066 4.7470 6.8464 H 1 noname 0.0266 44 H22 7.7694 7.4402 5.5720 H 1 noname 0.0266 45 H23 8.9232 6.1154 5.8583 H 1 noname 0.0266 46 H24 7.3235 7.5783 8.0073 H 1 noname 0.0266 47 H25 8.4773 6.2535 8.2937 H 1 noname 0.0266 48 H26 -1.4127 0.4061 -1.4484 H 1 noname 0.0372 49 H27 -0.7134 1.8799 -1.9806 H 1 noname 0.0372 50 H28 9.1401 8.9467 7.0192 H 1 noname 0.0266 51 H29 10.2938 7.6219 7.3056 H 1 noname 0.0266 52 H30 8.6941 9.0847 9.4545 H 1 noname 0.0266 53 H31 9.8479 7.7599 9.7409 H 1 noname 0.0266 54 H32 10.5107 10.4531 8.4664 H 1 noname 0.0266 55 H33 11.6644 9.1283 8.7528 H 1 noname 0.0266 56 H34 10.0648 10.5912 10.9017 H 1 noname 0.0264 57 H35 11.2185 9.2663 11.1881 H 1 noname 0.0264 58 H36 12.2817 11.4723 11.5781 H 1 noname 0.0230 59 H37 11.8813 11.9596 9.9136 H 1 noname 0.0230 60 H38 13.0351 10.6347 10.2000 H 1 noname 0.0230 @BOND 1 1 3 1 2 1 19 1 3 2 19 2 4 3 4 1 5 3 7 1 6 3 23 1 7 4 5 1 8 4 24 1 9 4 25 1 10 5 6 1 11 5 26 1 12 5 27 1 13 6 8 1 14 6 28 1 15 6 29 1 16 7 12 1 17 7 30 1 18 7 31 1 19 8 9 1 20 8 32 1 21 8 33 1 22 9 10 1 23 9 34 1 24 9 35 1 25 10 11 1 26 10 36 1 27 10 37 1 28 11 13 1 29 11 38 1 30 11 39 1 31 12 16 1 32 12 40 1 33 12 41 1 34 13 14 1 35 13 42 1 36 13 43 1 37 14 15 1 38 14 44 1 39 14 45 1 40 15 17 1 41 15 46 1 42 15 47 1 43 16 19 1 44 16 48 1 45 16 49 1 46 17 18 1 47 17 50 1 48 17 51 1 49 18 20 1 50 18 52 1 51 18 53 1 52 20 21 1 53 20 54 1 54 20 55 1 55 21 22 1 56 21 56 1 57 21 57 1 58 22 58 1 59 22 59 1 60 22 60 1 @SUBSTRUCTURE 1 noname 1