@MOLECULE 76972069 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 1.6219 0.9155 0.0987 S.3 1 noname -0.1351 2 S2 4.8236 5.2132 -4.1403 S.3 1 noname -0.1361 3 S3 -0.7531 8.2821 -10.0202 S.3 1 noname -0.1821 4 O1 -0.5365 -2.0168 -2.6271 O.2 1 noname -0.2823 5 O2 -0.2312 -2.1300 3.5335 O.3 1 noname -0.2047 6 O3 -0.7194 -3.8100 -0.1785 O.3 1 noname -0.2141 7 O4 -2.2157 -2.6835 0.9956 O.2 1 noname -0.2528 8 O5 3.4590 0.9009 -3.3328 O.2 1 noname -0.2787 9 O6 -0.0971 1.6920 -4.9584 O.3 1 noname -0.1945 10 O7 -0.0044 -3.5360 5.2571 O.2 1 noname -0.2550 11 O8 1.0615 6.3661 -6.2853 O.2 1 noname -0.2580 12 O9 3.4554 9.6247 -5.9048 O.3 1 noname -0.1945 13 N1 0.5400 -1.3467 -0.6015 N.3 1 noname 0.0612 14 N2 1.2980 0.5225 -2.8579 N.3 1 noname -0.0539 15 N3 0.8137 2.5955 -4.7060 N.2 1 noname -0.1631 16 N4 2.5093 4.6781 -4.8695 N.2 1 noname -0.1783 17 N5 3.1840 6.8578 -5.7112 N.3 1 noname -0.0826 18 N6 2.5342 9.4471 -6.7629 N.2 1 noname -0.1613 19 N7 0.7164 9.7791 -8.6633 N.2 1 noname -0.2161 20 N8 -0.4371 10.9989 -10.4068 N.3 1 noname -0.0904 21 C1 1.8034 -0.6984 -0.7573 C.3 1 noname 0.0924 22 C2 1.5663 -0.7596 -2.2917 C.3 1 noname 0.1144 23 C3 0.3652 -1.5052 -1.9191 C.2 1 noname 0.0862 24 C4 -0.2027 -1.5784 0.5059 C.2 1 noname 0.0381 25 C5 -0.0241 -0.7622 1.5978 C.2 1 noname 0.0250 26 C6 0.8776 0.3803 1.6841 C.3 1 noname 0.0204 27 C7 -0.6893 -0.9368 2.8654 C.3 1 noname 0.0803 28 C8 -1.0825 -2.6687 0.4615 C.2 1 noname 0.1021 29 C9 2.2652 1.2931 -3.4309 C.2 1 noname 0.0703 30 C10 1.9339 2.4804 -4.0703 C.2 1 noname 0.1161 31 C11 2.8537 3.5648 -4.1571 C.2 1 noname 0.0722 32 C12 -0.7294 -2.6944 4.6812 C.2 1 noname 0.1396 33 C13 4.1674 3.6648 -3.6299 C.2 1 noname 0.0883 34 C14 -2.0782 -2.4673 5.2414 C.3 1 noname 0.0220 35 C15 3.3882 5.6980 -5.0232 C.2 1 noname 0.1137 36 C16 -1.3004 1.9444 -4.1833 C.3 1 noname 0.0662 37 C17 2.0116 7.1878 -6.3453 C.2 1 noname 0.1513 38 C18 1.8294 8.3943 -7.0280 C.2 1 noname 0.1324 39 C19 0.8999 8.5530 -8.0738 C.2 1 noname 0.0599 40 C20 0.0951 7.5463 -8.6700 C.2 1 noname 0.0511 41 C21 -0.1235 9.8898 -9.7202 C.2 1 noname 0.0986 42 C22 3.9321 10.9595 -5.9914 C.3 1 noname 0.0662 43 H1 2.6357 -1.2965 -0.3686 H 1 noname 0.0615 44 H2 2.2902 -1.4256 -2.8096 H 1 noname 0.0592 45 H3 0.3564 1.2206 2.1428 H 1 noname 0.0429 46 H4 1.6553 0.0938 2.3920 H 1 noname 0.0429 47 H5 0.4031 0.8938 -2.8005 H 1 noname 0.1323 48 H6 -1.7656 -1.0006 2.7052 H 1 noname 0.0622 49 H7 -0.4480 -0.1167 3.5417 H 1 noname 0.0622 50 H8 -1.3219 -4.5926 -0.2189 H 1 noname 0.2217 51 H9 4.7019 2.9765 -3.1016 H 1 noname 0.0764 52 H10 -2.8300 -2.7803 4.5169 H 1 noname 0.0336 53 H11 -2.1933 -3.0463 6.1577 H 1 noname 0.0336 54 H12 -2.2060 -1.4076 5.4628 H 1 noname 0.0336 55 H13 3.9287 7.4886 -5.7333 H 1 noname 0.1399 56 H14 -2.0447 1.1807 -4.4089 H 1 noname 0.0558 57 H15 -1.6982 2.9264 -4.4393 H 1 noname 0.0558 58 H16 -1.0606 1.9153 -3.1204 H 1 noname 0.0558 59 H17 -0.0162 6.5621 -8.4100 H 1 noname 0.0764 60 H18 0.0481 11.7544 -10.0397 H 1 noname 0.1266 61 H19 -1.3907 11.1628 -10.3382 H 1 noname 0.1266 62 H20 4.7218 11.1118 -5.2558 H 1 noname 0.0558 63 H21 3.1132 11.6513 -5.7938 H 1 noname 0.0558 64 H22 4.3270 11.1402 -6.9911 H 1 noname 0.0558 @BOND 1 1 21 1 2 1 26 1 3 2 33 1 4 2 35 1 5 3 40 1 6 3 41 1 7 4 23 2 8 5 27 1 9 5 32 1 10 6 28 1 11 6 50 1 12 7 28 2 13 8 29 2 14 9 15 1 15 9 36 1 16 10 32 2 17 11 37 2 18 12 18 1 19 12 42 1 20 13 21 1 21 13 23 1 22 13 24 1 23 22 14 1 24 14 29 1 25 14 47 1 26 15 30 2 27 16 31 1 28 16 35 2 29 17 35 1 30 17 37 1 31 17 55 1 32 18 38 2 33 19 39 1 34 19 41 2 35 20 41 1 36 20 60 1 37 20 61 1 38 21 22 1 39 21 43 1 40 22 23 1 41 22 44 1 42 24 25 2 43 24 28 1 44 25 26 1 45 25 27 1 46 26 45 1 47 26 46 1 48 27 48 1 49 27 49 1 50 29 30 1 51 30 31 1 52 31 33 2 53 32 34 1 54 33 51 1 55 34 52 1 56 34 53 1 57 34 54 1 58 36 56 1 59 36 57 1 60 36 58 1 61 37 38 1 62 38 39 1 63 39 40 2 64 40 59 1 65 42 62 1 66 42 63 1 67 42 64 1 @SUBSTRUCTURE 1 noname 1