@MOLECULE 116100 70 73 1 SMALL USER_CHARGES @ATOM 1 S1 1.5365 -0.4394 4.6022 S 1 noname 0.0427 2 O1 2.8912 -1.1062 5.1006 O.2 1 noname -0.1930 3 O2 0.3380 -0.9150 5.5325 O.2 1 noname -0.1930 4 C1 1.6845 1.3527 4.6834 C.3 1 noname 0.0581 5 C2 1.2118 -0.9382 2.9034 C.3 1 noname 0.0459 6 C3 0.6609 1.9921 3.7430 C.3 1 noname -0.0240 7 C4 0.7867 3.5153 3.8121 C.3 1 noname -0.0005 8 N1 -0.1914 4.1263 2.9135 N.3 1 noname -0.3006 9 C5 -1.5693 3.7209 3.3270 C.3 1 noname 0.0116 10 C6 0.0719 5.5935 2.8144 C.3 1 noname 0.0116 11 C7 -2.6519 4.4337 2.4512 C.3 1 noname 0.0189 12 C8 -1.0273 6.3154 1.9700 C.3 1 noname 0.0189 13 N2 -2.4246 5.9103 2.3605 N.3 1 noname -0.0633 14 C9 -3.2073 6.6427 3.4105 C.2 1 noname 0.0324 15 O3 -4.1821 6.0675 3.9411 O.2 1 noname -0.2913 16 C10 -2.8726 8.0204 3.8449 C.2 1 noname 0.0465 17 C11 -3.8192 9.0671 3.6139 C.2 1 noname 0.0676 18 C12 -1.6280 8.2319 4.5159 C.2 1 noname 0.0037 19 F1 -4.9690 8.8197 3.0577 F 1 noname -0.1568 20 C13 -3.4658 10.3888 4.0108 C.2 1 noname 0.0321 21 C14 -1.2893 9.5566 4.8955 C.2 1 noname -0.0216 22 C15 -2.1987 10.6590 4.6286 C.2 1 noname -0.0001 23 C16 -1.8043 12.0176 4.9694 C.2 1 noname 0.0476 24 N3 -0.4469 12.1964 5.1187 N.2 1 noname -0.2222 25 C17 -2.6705 13.1582 5.1552 C.2 1 noname 0.0406 26 C18 0.1479 13.3734 5.4605 C.2 1 noname 0.0454 27 C19 -3.9898 13.2386 5.0386 C.1 1 noname -0.0101 28 C20 -2.0363 14.3602 5.5166 C.2 1 noname 0.0370 29 N4 -0.6829 14.4353 5.6589 N.2 1 noname -0.2309 30 C21 -5.1867 13.3548 4.9372 C.1 1 noname -0.0269 31 C22 -2.8455 15.5539 5.7444 C.3 1 noname 0.0467 32 C23 -6.5068 13.4634 4.8254 C.2 1 noname -0.0258 33 C24 -2.4213 16.6517 4.7668 C.3 1 noname -0.0597 34 C25 -7.3149 12.2881 4.7242 C.2 1 noname 0.0129 35 C26 -7.1506 14.7466 4.8028 C.2 1 noname -0.0243 36 N5 -8.6805 12.4573 4.6097 N.2 1 noname -0.2633 37 C27 -8.5635 14.8968 4.6836 C.2 1 noname -0.0315 38 C28 -9.3088 13.6890 4.5872 C.2 1 noname 0.0173 39 N6 -10.6427 13.7457 4.4726 N.3 1 noname -0.1209 40 H1 1.3828 1.6976 5.6724 H 1 noname 0.0463 41 H2 2.6460 1.6569 4.2699 H 1 noname 0.0463 42 H3 1.1997 -2.0263 2.8403 H 1 noname 0.0426 43 H4 0.2454 -0.5452 2.5878 H 1 noname 0.0426 44 H5 1.9937 -0.5452 2.2536 H 1 noname 0.0426 45 H6 0.9380 1.6991 2.7304 H 1 noname 0.0292 46 H7 -0.3252 1.7398 4.1329 H 1 noname 0.0292 47 H8 0.5032 3.8234 4.8185 H 1 noname 0.0431 48 H9 1.7664 3.7827 3.4160 H 1 noname 0.0431 49 H10 -1.6362 2.6533 3.1178 H 1 noname 0.0444 50 H11 -1.6884 4.0849 4.3475 H 1 noname 0.0444 51 H12 -0.0042 5.9732 3.8333 H 1 noname 0.0444 52 H13 1.0100 5.6854 2.2671 H 1 noname 0.0444 53 H14 -2.5349 4.0604 1.4338 H 1 noname 0.0449 54 H15 -3.6050 4.3194 2.9675 H 1 noname 0.0449 55 H16 -0.9577 7.3772 2.2063 H 1 noname 0.0449 56 H17 -0.9054 5.9769 0.9411 H 1 noname 0.0449 57 H18 -0.9538 7.4033 4.7327 H 1 noname 0.0631 58 H19 -4.1719 11.2014 3.8400 H 1 noname 0.0660 59 H20 -0.3333 9.7269 5.3907 H 1 noname 0.0629 60 H21 1.2289 13.4606 5.5692 H 1 noname 0.1061 61 H22 -3.8698 15.2729 5.4995 H 1 noname 0.0329 62 H23 -2.5996 15.8953 6.7499 H 1 noname 0.0329 63 H24 -2.0839 17.5249 5.3252 H 1 noname 0.0234 64 H25 -1.6087 16.2854 4.1394 H 1 noname 0.0234 65 H26 -3.2690 16.9270 4.1394 H 1 noname 0.0234 66 H27 -6.8974 11.2813 4.7342 H 1 noname 0.0853 67 H28 -6.5399 15.6462 4.8794 H 1 noname 0.0637 68 H29 -9.0444 15.8748 4.6673 H 1 noname 0.0656 69 H30 -11.1082 14.6410 4.4294 H 1 noname 0.1257 70 H31 -11.1825 12.8932 4.4294 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 17 20 1 21 18 21 2 22 20 22 2 23 21 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 25 27 1 29 25 28 2 30 26 29 2 31 27 30 3 32 28 31 1 33 28 29 1 34 30 32 1 35 31 33 1 36 32 34 2 37 32 35 1 38 34 36 1 39 35 37 2 40 36 38 2 41 37 38 1 42 38 39 1 43 4 40 1 44 4 41 1 45 5 42 1 46 5 43 1 47 5 44 1 48 6 45 1 49 6 46 1 50 7 47 1 51 7 48 1 52 9 49 1 53 9 50 1 54 10 51 1 55 10 52 1 56 11 53 1 57 11 54 1 58 12 55 1 59 12 56 1 60 18 57 1 61 20 58 1 62 21 59 1 63 26 60 1 64 31 61 1 65 31 62 1 66 33 63 1 67 33 64 1 68 33 65 1 69 34 66 1 70 35 67 1 71 37 68 1 72 39 69 1 73 39 70 1 @SUBSTRUCTURE 1 noname 1