@MOLECULE 91810626 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 3.6365 3.2901 -0.5507 O.3 1 noname -0.3448 2 O2 -1.3373 -1.7235 -0.0609 O.3 1 noname -0.2036 3 O3 5.7466 4.2313 -0.1788 O.3 1 noname -0.3332 4 O4 3.2007 5.6107 1.9266 O.3 1 noname -0.3849 5 O5 5.0572 4.6665 3.8851 O.3 1 noname -0.3873 6 O6 7.6312 3.8931 2.7603 O.3 1 noname -0.3869 7 O7 -1.1826 -2.6494 -2.2103 O.2 1 noname -0.2558 8 O8 6.6679 1.5022 -1.1159 O.3 1 noname -0.2098 9 O9 5.8890 0.9933 0.9352 O.2 1 noname -0.2442 10 N1 0.8607 1.6120 0.6531 N.3 1 noname -0.2945 11 N2 -2.3805 -5.7191 1.0042 N.3 1 noname -0.0226 12 C1 1.6489 2.2919 -1.7343 C.3 1 noname -0.0106 13 C2 -0.3513 1.8821 -0.2185 C.3 1 noname 0.0129 14 C3 1.7425 0.5154 0.0583 C.3 1 noname 0.0129 15 C4 0.0745 2.2284 -1.7015 C.3 1 noname -0.0320 16 C5 2.1767 0.8523 -1.4144 C.3 1 noname -0.0320 17 C6 2.1838 3.3020 -0.6312 C.3 1 noname 0.0765 18 C7 1.5965 2.9055 0.7690 C.3 1 noname 0.0256 19 C8 -1.2398 0.6226 -0.1165 C.3 1 noname -0.0103 20 C9 0.9257 -0.8016 0.1053 C.3 1 noname -0.0103 21 C10 -0.4933 -0.6646 -0.5318 C.3 1 noname 0.0706 22 C11 4.3382 4.3727 0.1245 C.3 1 noname 0.1873 23 C12 4.0916 4.5277 1.6695 C.3 1 noname 0.1334 24 C13 5.3807 4.6989 2.4935 C.3 1 noname 0.1139 25 C14 -1.4239 -2.7927 -0.9922 C.2 1 noname 0.0973 26 C15 6.3795 3.5551 2.1704 C.3 1 noname 0.1186 27 C16 6.5326 3.3129 0.6196 C.3 1 noname 0.1743 28 C17 -1.8177 -4.0728 -0.4105 C.2 1 noname 0.0121 29 C18 6.3430 1.8509 0.1472 C.2 1 noname 0.1515 30 C19 -1.8494 -5.2565 -1.1377 C.2 1 noname -0.0095 31 C20 -2.0921 -4.4007 0.9282 C.2 1 noname -0.0488 32 C21 -2.2827 -6.2570 -0.2431 C.2 1 noname -0.0726 33 C22 -1.4281 -5.5488 -2.4848 C.2 1 noname -0.0329 34 C23 -2.4099 -7.6224 -0.6482 C.2 1 noname -0.0423 35 C24 -1.4726 -6.9065 -2.8559 C.2 1 noname -0.0530 36 C25 -1.9563 -7.9183 -1.9603 C.2 1 noname -0.0510 37 H1 1.9754 2.5815 -2.7346 H 1 noname 0.0331 38 H2 -0.9589 2.6995 0.1805 H 1 noname 0.0468 39 H3 2.6489 0.3555 0.6520 H 1 noname 0.0468 40 H4 -0.3342 3.1999 -1.9794 H 1 noname 0.0286 41 H5 -0.2522 1.4658 -2.4085 H 1 noname 0.0286 42 H6 1.7212 0.1377 -2.1000 H 1 noname 0.0286 43 H7 3.2634 0.7928 -1.4738 H 1 noname 0.0286 44 H8 1.8378 4.3059 -0.8929 H 1 noname 0.0620 45 H9 0.9129 3.6832 1.1097 H 1 noname 0.0457 46 H10 2.4542 2.8140 1.4355 H 1 noname 0.0457 47 H11 -2.1226 0.7490 -0.7432 H 1 noname 0.0309 48 H12 -1.5047 0.5105 0.9349 H 1 noname 0.0309 49 H13 0.8292 -1.1327 1.1393 H 1 noname 0.0309 50 H14 1.4793 -1.6009 -0.3873 H 1 noname 0.0309 51 H15 -0.3860 -0.5997 -1.6221 H 1 noname 0.0611 52 H16 4.0501 5.3036 -0.3763 H 1 noname 0.0951 53 H17 3.6502 3.6265 2.0874 H 1 noname 0.0682 54 H18 5.8202 5.6744 2.2705 H 1 noname 0.0658 55 H19 6.0354 2.6520 2.6924 H 1 noname 0.0662 56 H20 7.5638 3.5414 0.3498 H 1 noname 0.0743 57 H21 3.5885 6.4418 1.5812 H 1 noname 0.2108 58 H22 5.8755 4.7753 4.4133 H 1 noname 0.2106 59 H23 8.2830 3.1860 2.5715 H 1 noname 0.2107 60 H24 -2.0763 -3.7504 1.7138 H 1 noname 0.0797 61 H25 -2.6175 -6.2012 1.8119 H 1 noname 0.1522 62 H26 6.1854 0.7758 -1.5632 H 1 noname 0.2214 63 H27 -1.1179 -4.8198 -3.1274 H 1 noname 0.0629 64 H28 -2.8010 -8.3370 -0.0345 H 1 noname 0.0642 65 H29 -1.1526 -7.1780 -3.7856 H 1 noname 0.0622 66 H30 -1.9749 -8.8871 -2.2789 H 1 noname 0.0623 @BOND 1 17 1 1 2 22 1 1 3 2 21 1 4 2 25 1 5 3 22 1 6 3 27 1 7 23 4 1 8 4 57 1 9 24 5 1 10 5 58 1 11 26 6 1 12 6 59 1 13 7 25 2 14 8 29 1 15 8 62 1 16 9 29 2 17 10 13 1 18 10 14 1 19 10 18 1 20 11 31 1 21 11 32 1 22 11 61 1 23 12 15 1 24 12 16 1 25 12 17 1 26 12 37 1 27 13 15 1 28 13 19 1 29 13 38 1 30 14 16 1 31 14 20 1 32 14 39 1 33 15 40 1 34 15 41 1 35 16 42 1 36 16 43 1 37 17 18 1 38 17 44 1 39 18 45 1 40 18 46 1 41 19 21 1 42 19 47 1 43 19 48 1 44 20 21 1 45 20 49 1 46 20 50 1 47 21 51 1 48 22 23 1 49 22 52 1 50 23 24 1 51 23 53 1 52 24 26 1 53 24 54 1 54 25 28 1 55 26 27 1 56 26 55 1 57 27 29 1 58 27 56 1 59 28 30 1 60 28 31 2 61 30 32 1 62 30 33 2 63 31 60 1 64 32 34 2 65 33 35 1 66 33 63 1 67 34 36 1 68 34 64 1 69 35 36 2 70 35 65 1 71 36 66 1 @SUBSTRUCTURE 1 noname 1