@MOLECULE 57358582 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.0229 2.6628 -1.0240 O.3 1 noname -0.2567 2 O2 3.2460 4.3882 1.0422 O.3 1 noname -0.2680 3 O3 2.1891 1.3687 -5.2628 O.3 1 noname -0.1919 4 O4 1.4596 2.0132 -8.7479 O.3 1 noname -0.2107 5 O5 3.1475 1.0323 -7.6248 O.2 1 noname -0.2454 6 N1 1.5610 -2.0957 1.0087 N.3 1 noname -0.3026 7 N2 1.6189 1.5907 -4.1557 N.2 1 noname -0.1958 8 C1 1.7235 0.2497 -0.6768 C.3 1 noname 0.0565 9 C2 2.3440 -1.0883 -1.2434 C.3 1 noname -0.0123 10 C3 2.7069 -1.9407 0.0499 C.3 1 noname 0.0172 11 C4 1.5315 1.4543 -1.6692 C.3 1 noname 0.1148 12 C5 0.4184 0.0004 0.1734 C.3 1 noname -0.0273 13 C6 2.7313 0.8611 0.1866 C.2 1 noname -0.0142 14 C7 3.4991 -0.8763 -2.2777 C.3 1 noname -0.0425 15 C8 3.8170 -1.2739 0.9339 C.3 1 noname 0.0162 16 C9 0.2579 -1.4408 0.7107 C.3 1 noname -0.0008 17 C10 3.7089 0.1968 0.9943 C.2 1 noname -0.0553 18 C11 3.5347 0.4878 -3.0227 C.3 1 noname -0.0090 19 C12 2.1704 1.2172 -3.0684 C.2 1 noname 0.0818 20 C13 2.6825 2.2535 0.0870 C.2 1 noname 0.0264 21 C14 1.3420 -3.5153 1.2810 C.3 1 noname -0.0130 22 C15 4.5296 1.0012 1.8461 C.2 1 noname -0.0633 23 C16 3.4187 3.0496 1.0119 C.2 1 noname 0.0198 24 C17 4.3438 2.4223 1.9101 C.2 1 noname -0.0270 25 C18 2.2086 4.7109 1.9566 C.3 1 noname 0.0424 26 C19 1.3854 1.8741 -6.3188 C.3 1 noname 0.1626 27 C20 2.0435 1.6178 -7.5967 C.2 1 noname 0.1498 28 H1 1.5719 -1.6006 -1.8194 H 1 noname 0.0329 29 H2 3.0554 -2.9377 -0.2284 H 1 noname 0.0473 30 H3 0.4770 1.6374 -1.8810 H 1 noname 0.0683 31 H4 -0.4573 0.2671 -0.4184 H 1 noname 0.0290 32 H5 0.4725 0.6910 1.0149 H 1 noname 0.0290 33 H6 3.4886 -1.6876 -3.0055 H 1 noname 0.0274 34 H7 4.4488 -0.9369 -1.7462 H 1 noname 0.0274 35 H8 3.7723 -1.6833 1.9431 H 1 noname 0.0332 36 H9 4.8140 -1.4976 0.5543 H 1 noname 0.0332 37 H10 -0.3559 -1.4265 1.6114 H 1 noname 0.0430 38 H11 -0.2231 -2.0417 -0.0610 H 1 noname 0.0430 39 H12 3.9006 0.3376 -4.0384 H 1 noname 0.0330 40 H13 4.1931 1.1113 -2.4179 H 1 noname 0.0330 41 H14 0.5104 -3.6277 1.9767 H 1 noname 0.0394 42 H15 1.1091 -4.0321 0.3500 H 1 noname 0.0394 43 H16 2.2430 -3.9444 1.7193 H 1 noname 0.0394 44 H17 5.2536 0.5603 2.4133 H 1 noname 0.0626 45 H18 4.8641 2.9804 2.5870 H 1 noname 0.0651 46 H19 2.0691 5.7917 1.9811 H 1 noname 0.0535 47 H20 1.2823 4.2321 1.6390 H 1 noname 0.0535 48 H21 2.4781 4.3567 2.9516 H 1 noname 0.0535 49 H22 0.4141 1.3797 -6.3048 H 1 noname 0.0705 50 H23 1.2486 2.9477 -6.1895 H 1 noname 0.0705 51 H24 1.6147 1.5097 -9.5742 H 1 noname 0.2213 @BOND 1 1 11 1 2 1 20 1 3 2 23 1 4 2 25 1 5 3 7 1 6 3 26 1 7 4 27 1 8 4 51 1 9 5 27 2 10 6 10 1 11 6 16 1 12 6 21 1 13 7 19 2 14 8 9 1 15 8 11 1 16 8 12 1 17 8 13 1 18 9 10 1 19 9 14 1 20 9 28 1 21 10 15 1 22 10 29 1 23 11 19 1 24 11 30 1 25 12 16 1 26 12 31 1 27 12 32 1 28 13 17 2 29 13 20 1 30 14 18 1 31 14 33 1 32 14 34 1 33 15 17 1 34 15 35 1 35 15 36 1 36 16 37 1 37 16 38 1 38 17 22 1 39 18 19 1 40 18 39 1 41 18 40 1 42 20 23 2 43 21 41 1 44 21 42 1 45 21 43 1 46 22 24 2 47 22 44 1 48 23 24 1 49 24 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 27 1 54 26 49 1 55 26 50 1 @SUBSTRUCTURE 1 noname 1