@MOLECULE 67422545 65 67 1 SMALL USER_CHARGES @ATOM 1 O1 3.3121 3.0138 0.4168 O.2 1 noname -0.2883 2 O2 6.5195 0.6914 2.3994 O.3 1 noname -0.2138 3 O3 5.5572 2.1242 0.9913 O.2 1 noname -0.2493 4 O4 2.6217 5.8380 4.5868 O.3 1 noname -0.2024 5 O5 0.5107 5.1689 3.9128 O.2 1 noname -0.2478 6 N1 2.7203 1.1865 1.6496 N.3 1 noname -0.0531 7 N2 1.2634 4.6595 1.2994 N.3 1 noname -0.2949 8 C1 2.6141 -1.0795 1.2785 C.3 1 noname -0.0232 9 C2 1.7364 0.0962 1.7687 C.3 1 noname 0.0209 10 C3 3.9718 -0.8294 1.9746 C.3 1 noname -0.0231 11 C4 4.0171 0.7033 2.1744 C.3 1 noname 0.1034 12 C5 1.9403 -2.4657 1.5144 C.3 1 noname -0.0488 13 C6 0.3979 0.0819 0.9058 C.3 1 noname -0.0367 14 C7 0.6024 -2.5171 0.7173 C.3 1 noname -0.0529 15 C8 -0.3137 -1.2919 0.8085 C.3 1 noname -0.0518 16 C9 2.4259 2.4372 1.0878 C.2 1 noname 0.0551 17 C10 5.3893 1.2072 1.8153 C.2 1 noname 0.1441 18 C11 1.1290 3.2009 1.2529 C.3 1 noname 0.0794 19 C12 0.2218 3.1523 0.0007 C.3 1 noname -0.0412 20 C13 2.1904 5.3133 2.2515 C.3 1 noname 0.0948 21 C14 2.2290 6.7386 1.6523 C.3 1 noname -0.0240 22 C15 1.7109 5.4208 3.6511 C.2 1 noname 0.1489 23 C16 2.8568 6.9605 0.2422 C.3 1 noname -0.0259 24 C17 2.9383 8.3550 -0.2850 C.2 1 noname -0.0549 25 C18 2.6133 5.6535 5.9880 C.3 1 noname 0.0536 26 C19 3.3882 8.6032 -1.6103 C.2 1 noname -0.0572 27 C20 2.5941 9.4825 0.4943 C.2 1 noname -0.0572 28 C21 3.4968 9.9176 -2.1265 C.2 1 noname -0.0605 29 C22 2.6961 10.7988 -0.0101 C.2 1 noname -0.0605 30 C23 3.8947 4.8890 6.3015 C.3 1 noname -0.0409 31 C24 3.1517 11.0127 -1.3194 C.2 1 noname -0.0616 32 H1 2.7909 -0.9572 0.1960 H 1 noname 0.0319 33 H2 1.4684 -0.0658 2.8279 H 1 noname 0.0475 34 H3 4.0439 -1.3606 2.9326 H 1 noname 0.0291 35 H4 4.7604 -1.2022 1.3131 H 1 noname 0.0291 36 H5 3.9412 0.9023 3.2451 H 1 noname 0.0580 37 H6 1.7638 -2.6149 2.5837 H 1 noname 0.0270 38 H7 2.6083 -3.2570 1.1776 H 1 noname 0.0270 39 H8 -0.3394 0.7536 1.3629 H 1 noname 0.0283 40 H9 0.6635 0.3782 -0.1090 H 1 noname 0.0283 41 H10 0.0447 -3.4097 1.0009 H 1 noname 0.0267 42 H11 0.8999 -2.5695 -0.3300 H 1 noname 0.0267 43 H12 -0.9991 -1.2869 -0.0391 H 1 noname 0.0267 44 H13 -0.8576 -1.4047 1.7463 H 1 noname 0.0267 45 H14 0.5536 2.8622 2.1319 H 1 noname 0.0559 46 H15 0.3374 5.0845 1.3792 H 1 noname 0.1237 47 H16 -0.0190 2.1154 -0.2336 H 1 noname 0.0251 48 H17 -0.6979 3.7035 0.1968 H 1 noname 0.0251 49 H18 0.7430 3.6039 -0.8433 H 1 noname 0.0251 50 H19 7.4099 1.0398 2.2357 H 1 noname 0.2213 51 H20 3.1887 4.8581 2.2624 H 1 noname 0.0574 52 H21 1.2283 7.1702 1.6765 H 1 noname 0.0291 53 H22 2.8391 7.3502 2.3170 H 1 noname 0.0291 54 H23 2.3500 6.3262 -0.4851 H 1 noname 0.0316 55 H24 3.8665 6.5501 0.2281 H 1 noname 0.0316 56 H25 1.7513 5.0487 6.2697 H 1 noname 0.0570 57 H26 2.6381 6.6120 6.5064 H 1 noname 0.0570 58 H27 3.6466 7.8341 -2.2331 H 1 noname 0.0625 59 H28 2.2655 9.3542 1.4535 H 1 noname 0.0625 60 H29 3.8256 10.0780 -3.0804 H 1 noname 0.0622 61 H30 2.4441 11.5960 0.5722 H 1 noname 0.0622 62 H31 3.9571 4.7089 7.3747 H 1 noname 0.0254 63 H32 3.8877 3.9357 5.7729 H 1 noname 0.0254 64 H33 4.7556 5.4758 5.9810 H 1 noname 0.0254 65 H34 3.2322 11.9685 -1.6843 H 1 noname 0.0622 @BOND 1 1 16 2 2 2 17 1 3 2 50 1 4 3 17 2 5 4 22 1 6 4 25 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 20 7 1 13 7 46 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 32 1 18 9 13 1 19 9 33 1 20 10 11 1 21 10 34 1 22 10 35 1 23 11 17 1 24 11 36 1 25 12 14 1 26 12 37 1 27 12 38 1 28 13 15 1 29 13 39 1 30 13 40 1 31 14 15 1 32 14 41 1 33 14 42 1 34 15 43 1 35 15 44 1 36 16 18 1 37 18 19 1 38 18 45 1 39 19 47 1 40 19 48 1 41 19 49 1 42 20 21 1 43 20 22 1 44 20 51 1 45 21 23 1 46 21 52 1 47 21 53 1 48 23 24 1 49 23 54 1 50 23 55 1 51 24 26 2 52 24 27 1 53 25 30 1 54 25 56 1 55 25 57 1 56 26 28 1 57 26 58 1 58 27 29 2 59 27 59 1 60 28 31 2 61 28 60 1 62 29 31 1 63 29 61 1 64 30 62 1 65 30 63 1 66 30 64 1 67 31 65 1 @SUBSTRUCTURE 1 noname 1