@MOLECULE 72942041 67 66 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0040 2.0402 0.8066 O.2 1 noname -0.2961 2 O2 -0.2313 4.2837 -1.7764 O.3 1 noname -0.2023 3 O3 1.9488 4.8478 -1.7357 O.2 1 noname -0.2477 4 N1 0.9068 2.0278 -0.3687 N.3 1 noname -0.0713 5 N2 4.6285 1.8700 3.0935 N.2 1 noname -0.2644 6 N3 5.9986 1.0420 4.6585 N.3 1 noname -0.1342 7 N4 6.7854 2.4694 3.0800 N.3 1 noname -0.1342 8 C1 2.6865 -4.1659 -0.4634 C.3 1 noname -0.0533 9 C2 3.9422 -4.7075 -1.1495 C.3 1 noname -0.0533 10 C3 2.6104 -2.6507 -0.6616 C.3 1 noname -0.0533 11 C4 4.0183 -6.2227 -0.9512 C.3 1 noname -0.0533 12 C5 1.3547 -2.1090 0.0245 C.3 1 noname -0.0528 13 C6 5.2740 -6.7644 -1.6373 C.3 1 noname -0.0533 14 C7 1.2786 -0.5938 -0.1738 C.3 1 noname -0.0450 15 C8 5.3500 -8.2796 -1.4391 C.3 1 noname -0.0535 16 C9 0.0229 -0.0521 0.5123 C.3 1 noname 0.0212 17 C10 1.2308 3.3651 -0.0608 C.3 1 noname 0.1002 18 C11 6.6057 -8.8213 -2.1252 C.3 1 noname -0.0561 19 C12 2.7023 3.4519 0.3494 C.3 1 noname -0.0260 20 C13 -0.0497 1.3938 0.3232 C.2 1 noname 0.0407 21 C14 2.9418 2.5730 1.5786 C.3 1 noname -0.0314 22 C15 6.6818 -10.3365 -1.9269 C.3 1 noname -0.0654 23 C16 1.0023 4.2038 -1.2338 C.2 1 noname 0.1491 24 C17 4.4132 2.6598 1.9888 C.3 1 noname 0.0419 25 C18 -0.3806 4.5192 -3.1688 C.3 1 noname 0.0536 26 C19 5.7935 1.7945 3.6060 C.2 1 noname -0.1445 27 C20 -1.1390 3.3526 -3.8049 C.3 1 noname -0.0409 28 H1 1.8038 -4.6340 -0.8990 H 1 noname 0.0266 29 H2 2.7288 -4.3912 0.6022 H 1 noname 0.0266 30 H3 3.8999 -4.4822 -2.2151 H 1 noname 0.0266 31 H4 4.8249 -4.2394 -0.7138 H 1 noname 0.0266 32 H5 2.5681 -2.4253 -1.7272 H 1 noname 0.0266 33 H6 3.4931 -2.1825 -0.2260 H 1 noname 0.0266 34 H7 3.1356 -6.6909 -1.3869 H 1 noname 0.0266 35 H8 4.0606 -6.4481 0.1144 H 1 noname 0.0266 36 H9 0.4720 -2.5772 -0.4112 H 1 noname 0.0267 37 H10 1.3970 -2.3343 1.0901 H 1 noname 0.0267 38 H11 5.2317 -6.5391 -2.7029 H 1 noname 0.0266 39 H12 6.1566 -6.2962 -1.2017 H 1 noname 0.0266 40 H13 1.2363 -0.3684 -1.2394 H 1 noname 0.0271 41 H14 2.1613 -0.1256 0.2619 H 1 noname 0.0271 42 H15 4.4674 -8.7478 -1.8747 H 1 noname 0.0266 43 H16 5.3923 -8.5050 -0.3735 H 1 noname 0.0266 44 H17 -0.8597 -0.5203 0.0767 H 1 noname 0.0361 45 H18 0.0652 -0.2774 1.5779 H 1 noname 0.0361 46 H19 0.6036 3.7109 0.7609 H 1 noname 0.0578 47 H20 6.5634 -8.5960 -3.1908 H 1 noname 0.0264 48 H21 7.4884 -8.3531 -1.6895 H 1 noname 0.0264 49 H22 2.9527 4.4857 0.5874 H 1 noname 0.0289 50 H23 3.3295 3.1061 -0.4723 H 1 noname 0.0289 51 H24 1.3763 1.5669 -1.0814 H 1 noname 0.1318 52 H25 2.3146 2.9189 2.4003 H 1 noname 0.0286 53 H26 2.6913 1.5393 1.3406 H 1 noname 0.0286 54 H27 7.5764 -10.7224 -2.4157 H 1 noname 0.0230 55 H28 5.7991 -10.8047 -2.3626 H 1 noname 0.0230 56 H29 6.7241 -10.5619 -0.8613 H 1 noname 0.0230 57 H30 4.6637 3.6936 2.2268 H 1 noname 0.0515 58 H31 5.0404 2.3140 1.1671 H 1 noname 0.0515 59 H32 -0.9386 5.4427 -3.3233 H 1 noname 0.0570 60 H33 0.6031 4.6075 -3.6298 H 1 noname 0.0570 61 H34 -1.2536 3.5333 -4.8737 H 1 noname 0.0254 62 H35 -2.1228 3.2642 -3.3438 H 1 noname 0.0254 63 H36 -0.5811 2.4290 -3.6503 H 1 noname 0.0254 64 H37 7.5954 2.3014 3.5866 H 1 noname 0.1267 65 H38 6.5801 3.4171 3.1035 H 1 noname 0.1267 66 H39 5.1669 0.6155 4.9181 H 1 noname 0.1267 67 H40 6.3227 1.5905 5.3899 H 1 noname 0.1267 @BOND 1 1 20 2 2 2 23 1 3 2 25 1 4 3 23 2 5 17 4 1 6 4 20 1 7 4 51 1 8 5 24 1 9 5 26 2 10 6 26 1 11 6 66 1 12 6 67 1 13 7 26 1 14 7 64 1 15 7 65 1 16 8 9 1 17 8 10 1 18 8 28 1 19 8 29 1 20 9 11 1 21 9 30 1 22 9 31 1 23 10 12 1 24 10 32 1 25 10 33 1 26 11 13 1 27 11 34 1 28 11 35 1 29 12 14 1 30 12 36 1 31 12 37 1 32 13 15 1 33 13 38 1 34 13 39 1 35 14 16 1 36 14 40 1 37 14 41 1 38 15 18 1 39 15 42 1 40 15 43 1 41 16 20 1 42 16 44 1 43 16 45 1 44 17 19 1 45 17 23 1 46 17 46 1 47 18 22 1 48 18 47 1 49 18 48 1 50 19 21 1 51 19 49 1 52 19 50 1 53 21 24 1 54 21 52 1 55 21 53 1 56 22 54 1 57 22 55 1 58 22 56 1 59 24 57 1 60 24 58 1 61 25 27 1 62 25 59 1 63 25 60 1 64 27 61 1 65 27 62 1 66 27 63 1 @SUBSTRUCTURE 1 noname 1