@MOLECULE 91810686 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4837 -3.7101 -0.4969 O.3 1 noname -0.3864 2 O2 0.1179 -2.3039 3.1157 O.3 1 noname -0.3926 3 O3 -3.8219 -5.3558 1.6750 O.3 1 noname -0.3876 4 O4 -5.9127 -4.8313 3.5687 O.3 1 noname -0.3934 5 O5 2.6939 0.1792 -2.8938 O.2 1 noname -0.3014 6 C1 -2.6328 -2.4325 1.4790 C.3 1 noname 0.0045 7 C2 -2.5084 -1.1422 0.6098 C.3 1 noname -0.0297 8 C3 -1.2987 -0.2333 1.0251 C.3 1 noname -0.0318 9 C4 0.0215 -1.0981 0.8641 C.3 1 noname -0.0029 10 C5 -3.8860 -3.0958 0.7529 C.3 1 noname 0.0986 11 C6 1.3768 -0.2724 0.9113 C.3 1 noname -0.0054 12 C7 -1.3086 -3.2560 1.3489 C.3 1 noname -0.0181 13 C8 -0.0309 -2.4411 1.7069 C.3 1 noname 0.0587 14 C9 -3.9586 -0.6034 0.5468 C.3 1 noname -0.0467 15 C10 -4.8031 -1.8887 0.3865 C.3 1 noname -0.0206 16 C11 -1.3278 1.0990 0.2076 C.3 1 noname -0.0494 17 C12 1.2227 1.1332 0.1521 C.3 1 noname -0.0249 18 C13 -0.0856 1.3219 -0.6562 C.3 1 noname -0.0489 19 C14 -2.8810 -2.1304 3.0075 C.3 1 noname -0.0564 20 C15 -4.6689 -4.2228 1.5006 C.3 1 noname 0.1063 21 C16 1.9266 -0.0342 2.3571 C.3 1 noname -0.0555 22 C17 2.3872 -1.1602 0.2773 C.2 1 noname -0.0441 23 C18 2.3820 1.3978 -0.8541 C.3 1 noname 0.0138 24 C19 -5.3191 -3.8031 2.8314 C.3 1 noname 0.0720 25 C20 2.9164 -0.9679 -0.9256 C.2 1 noname 0.0174 26 C21 2.6654 0.1798 -1.6356 C.2 1 noname 0.0920 27 H1 -2.2944 -1.4019 -0.4402 H 1 noname 0.0312 28 H2 -1.3723 0.0614 2.0745 H 1 noname 0.0310 29 H3 -0.0324 -1.4468 -0.1783 H 1 noname 0.0341 30 H4 -1.3542 -4.1477 1.9810 H 1 noname 0.0300 31 H5 -1.1875 -3.5931 0.3163 H 1 noname 0.0300 32 H6 0.8165 -3.0883 1.4232 H 1 noname 0.0603 33 H7 -4.2184 -0.0786 1.4673 H 1 noname 0.0271 34 H8 -4.1357 0.0714 -0.2960 H 1 noname 0.0271 35 H9 -5.6648 -1.8184 1.0480 H 1 noname 0.0297 36 H10 -5.1814 -2.0035 -0.6325 H 1 noname 0.0297 37 H11 -2.1751 1.1508 -0.4775 H 1 noname 0.0270 38 H12 -1.4359 1.9403 0.8950 H 1 noname 0.0270 39 H13 1.2148 1.9557 0.8821 H 1 noname 0.0316 40 H14 -0.1306 2.3439 -1.0617 H 1 noname 0.0270 41 H15 -0.0991 0.6231 -1.4964 H 1 noname 0.0270 42 H16 -2.8710 -3.0690 3.5740 H 1 noname 0.0237 43 H17 -3.8498 -1.6272 3.1464 H 1 noname 0.0237 44 H18 -2.1548 -1.4726 3.4735 H 1 noname 0.0237 45 H19 -5.5134 -4.5135 0.8730 H 1 noname 0.0655 46 H20 2.8558 0.5416 2.3123 H 1 noname 0.0239 47 H21 1.2099 0.5041 2.9748 H 1 noname 0.0239 48 H22 2.1689 -0.9738 2.8638 H 1 noname 0.0239 49 H23 2.6691 -1.9806 0.7734 H 1 noname 0.0583 50 H24 2.1627 2.2559 -1.5009 H 1 noname 0.0353 51 H25 3.2718 1.6456 -0.2699 H 1 noname 0.0353 52 H26 -4.3063 -4.0875 -0.8761 H 1 noname 0.2109 53 H27 -0.4574 -1.6144 3.3952 H 1 noname 0.2104 54 H28 -6.0529 -3.0187 2.6458 H 1 noname 0.0591 55 H29 -4.5259 -3.4084 3.4663 H 1 noname 0.0591 56 H30 3.5212 -1.6665 -1.3007 H 1 noname 0.0656 57 H31 -4.3136 -6.0621 2.1439 H 1 noname 0.2106 58 H32 -6.6224 -5.2474 3.0362 H 1 noname 0.2101 @BOND 1 10 1 1 2 1 52 1 3 13 2 1 4 2 53 1 5 20 3 1 6 3 57 1 7 4 24 1 8 4 58 1 9 5 26 2 10 6 7 1 11 6 10 1 12 6 12 1 13 6 19 1 14 7 8 1 15 7 14 1 16 7 27 1 17 8 9 1 18 8 16 1 19 8 28 1 20 9 11 1 21 9 13 1 22 9 29 1 23 10 15 1 24 10 20 1 25 11 17 1 26 11 21 1 27 11 22 1 28 12 13 1 29 12 30 1 30 12 31 1 31 13 32 1 32 14 15 1 33 14 33 1 34 14 34 1 35 15 35 1 36 15 36 1 37 16 18 1 38 16 37 1 39 16 38 1 40 17 18 1 41 17 23 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 24 1 49 20 45 1 50 21 46 1 51 21 47 1 52 21 48 1 53 22 25 2 54 22 49 1 55 23 26 1 56 23 50 1 57 23 51 1 58 24 54 1 59 24 55 1 60 25 26 1 61 25 56 1 @SUBSTRUCTURE 1 noname 1