@MOLECULE 72710634 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4536 -3.8692 -5.3921 O.3 1 noname -0.3731 2 O2 1.8364 -1.1628 -0.6745 O.2 1 noname -0.2948 3 O3 2.5304 -6.1444 -4.9291 O.2 1 noname -0.2732 4 O4 4.5142 -5.9233 -3.1031 O.3 1 noname -0.2701 5 N1 2.1588 -4.0982 -3.9174 N.3 1 noname -0.1185 6 N2 -0.3875 0.2367 -3.8143 N.3 1 noname -0.3023 7 C1 1.2193 -2.9989 -3.8058 C.3 1 noname 0.0448 8 C2 1.8858 -1.8351 -3.0036 C.3 1 noname 0.0734 9 C3 -0.0934 -3.5801 -3.1892 C.3 1 noname 0.0104 10 C4 -1.0159 -2.4961 -2.5082 C.3 1 noname -0.0051 11 C5 -0.7594 -4.5247 -4.2755 C.3 1 noname 0.0712 12 C6 -0.2504 -1.6080 -1.4982 C.3 1 noname 0.0141 13 C7 3.2005 -2.4729 -2.7862 C.2 1 noname -0.0138 14 C8 1.2050 -1.5421 -1.6916 C.2 1 noname 0.1418 15 C9 2.0671 -0.4956 -3.8003 C.3 1 noname -0.0220 16 C10 3.3174 -3.8004 -3.2364 C.2 1 noname 0.0151 17 C11 0.2954 -5.4596 -4.9407 C.3 1 noname 0.0485 18 C12 -1.8386 -1.8207 -3.5308 C.2 1 noname -0.0554 19 C13 1.7466 -5.2334 -4.6054 C.2 1 noname 0.1369 20 C14 0.8591 0.0905 -4.5778 C.3 1 noname -0.0004 21 C15 -1.3839 -0.6960 -4.3721 C.3 1 noname 0.0194 22 C16 4.2606 -1.8607 -2.0771 C.2 1 noname -0.0568 23 C17 -2.8666 -2.6053 -3.9211 C.2 1 noname -0.0567 24 C18 4.4598 -4.5661 -2.8749 C.2 1 noname 0.0253 25 C19 -2.7784 -3.2892 -5.1900 C.3 1 noname 0.0655 26 C20 5.3817 -2.6149 -1.7229 C.2 1 noname -0.0508 27 C21 5.4896 -3.9600 -2.1011 C.2 1 noname -0.0234 28 C22 -0.9038 1.5784 -4.0989 C.3 1 noname -0.0130 29 C23 5.4159 -6.2914 -4.1853 C.3 1 noname 0.0424 30 H1 1.0071 -2.6661 -4.8286 H 1 noname 0.0494 31 H2 0.2157 -4.2358 -2.3598 H 1 noname 0.0352 32 H3 -1.6727 -3.0441 -1.8228 H 1 noname 0.0358 33 H4 -1.4441 -5.2013 -3.7538 H 1 noname 0.0612 34 H5 -0.6650 -0.6000 -1.5135 H 1 noname 0.0353 35 H6 -0.3999 -1.9723 -0.4818 H 1 noname 0.0353 36 H7 2.4786 0.2673 -3.1394 H 1 noname 0.0294 37 H8 2.8212 -0.6744 -4.5667 H 1 noname 0.0294 38 H9 0.0347 -6.4995 -4.7437 H 1 noname 0.0388 39 H10 0.1853 -5.4231 -6.0245 H 1 noname 0.0388 40 H11 0.6722 -0.5121 -5.4667 H 1 noname 0.0431 41 H12 1.1590 1.0704 -4.9494 H 1 noname 0.0431 42 H13 -2.2485 -0.1347 -4.7265 H 1 noname 0.0477 43 H14 -0.9912 -1.1352 -5.2891 H 1 noname 0.0477 44 H15 4.1701 -0.8863 -1.7815 H 1 noname 0.0626 45 H16 -3.4679 -3.0438 -3.2563 H 1 noname 0.0600 46 H17 -3.5302 -4.0774 -5.2310 H 1 noname 0.0611 47 H18 -2.9129 -2.5869 -6.0127 H 1 noname 0.0611 48 H19 6.0970 -2.1525 -1.1409 H 1 noname 0.0623 49 H20 6.3131 -4.5003 -1.7982 H 1 noname 0.0650 50 H21 -1.8334 1.7337 -3.5512 H 1 noname 0.0394 51 H22 -1.0914 1.6762 -5.1681 H 1 noname 0.0394 52 H23 -0.1707 2.3231 -3.7889 H 1 noname 0.0394 53 H24 5.4101 -7.3741 -4.3107 H 1 noname 0.0535 54 H25 5.0869 -5.8167 -5.1097 H 1 noname 0.0535 55 H26 6.4259 -5.9588 -3.9456 H 1 noname 0.0535 @BOND 1 1 11 1 2 1 25 1 3 2 14 2 4 3 19 2 5 4 24 1 6 4 29 1 7 5 7 1 8 5 16 1 9 5 19 1 10 6 20 1 11 6 21 1 12 6 28 1 13 7 8 1 14 7 9 1 15 7 30 1 16 8 13 1 17 8 14 1 18 8 15 1 19 9 10 1 20 9 11 1 21 9 31 1 22 10 12 1 23 10 18 1 24 10 32 1 25 11 17 1 26 11 33 1 27 12 14 1 28 12 34 1 29 12 35 1 30 13 16 2 31 13 22 1 32 15 20 1 33 15 36 1 34 15 37 1 35 16 24 1 36 17 19 1 37 17 38 1 38 17 39 1 39 18 21 1 40 18 23 2 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 26 2 46 22 44 1 47 23 25 1 48 23 45 1 49 24 27 2 50 25 46 1 51 25 47 1 52 26 27 1 53 26 48 1 54 27 49 1 55 28 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 29 55 1 @SUBSTRUCTURE 1 noname 1