@MOLECULE DB01259 66 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.2460 -3.6788 -3.9416 Cl 1 noname -0.0697 2 C1 3.8330 -2.5874 -2.7969 C.2 1 noname 0.0138 3 C2 4.7666 -1.6266 -3.1675 C.2 1 noname 0.0072 4 C3 3.3830 -2.6488 -1.4832 C.2 1 noname -0.0154 5 O1 5.2037 -1.5669 -4.4434 O.3 1 noname -0.2677 6 C4 5.2503 -0.7273 -2.2244 C.2 1 noname -0.0215 7 C5 3.8666 -1.7496 -0.5401 C.2 1 noname -0.0322 8 C6 4.3653 -0.6980 -5.1908 C.3 1 noname 0.0786 9 C7 4.8003 -0.7888 -0.9107 C.2 1 noname -0.0446 10 N1 3.4328 -1.8088 0.7263 N.3 1 noname 0.0045 11 C8 4.8380 -0.6334 -6.5706 C.2 1 noname -0.0269 12 C9 4.0319 -0.8525 1.4489 C.2 1 noname 0.0481 13 C10 4.0034 -1.0269 -7.6103 C.2 1 noname 0.0032 14 C11 6.1225 -0.1784 -6.8447 C.2 1 noname -0.0521 15 N2 5.3845 -0.8187 1.5789 N.2 1 noname -0.2332 16 C12 3.2782 0.1459 2.0952 C.2 1 noname -0.0051 17 C13 4.4534 -0.9654 -8.9240 C.2 1 noname 0.0258 18 C14 6.5725 -0.1169 -8.1584 C.2 1 noname -0.0420 19 C15 6.0598 0.1595 2.2437 C.2 1 noname 0.0521 20 C16 3.9951 1.1946 2.7860 C.2 1 noname 0.0662 21 C17 1.8791 0.0133 2.2335 C.2 1 noname 0.0101 22 F1 3.6724 -1.3336 -9.8970 F 1 noname -0.1652 23 C18 5.7380 -0.5104 -9.1980 C.2 1 noname -0.0079 24 N3 5.3559 1.1676 2.8341 N.2 1 noname -0.2422 25 C19 3.3167 2.2313 3.4806 C.2 1 noname 0.0015 26 C20 1.2745 0.8802 3.1966 C.2 1 noname -0.0176 27 C21 1.9266 2.0631 3.6618 C.2 1 noname -0.0043 28 C22 0.2385 0.3882 4.0593 C.2 1 noname 0.0550 29 O2 -0.4339 1.1099 4.9966 O.3 1 noname -0.3629 30 C23 -0.0735 -0.9528 4.3514 C.2 1 noname 0.0054 31 C24 -1.1343 0.3081 5.8169 C.2 1 noname 0.0407 32 C25 -0.9221 -1.0075 5.4320 C.2 1 noname 0.0080 33 C26 -1.9763 0.7475 6.9258 C.3 1 noname 0.0429 34 N4 -1.1641 1.4859 7.8915 N.3 1 noname -0.3095 35 C27 -2.0072 1.9260 9.0019 C.3 1 noname 0.0119 36 C28 -1.1572 2.6987 10.0125 C.3 1 noname 0.0694 37 S1 -2.1952 3.2406 11.3796 S 1 noname 0.0434 38 O3 -2.7790 1.9706 12.1375 O.2 1 noname -0.1927 39 O4 -1.3289 4.1094 12.3909 O.2 1 noname -0.1927 40 C29 -3.5531 4.2365 10.7438 C.3 1 noname 0.0459 41 H1 2.6509 -3.4023 -1.1926 H 1 noname 0.0656 42 H2 5.9824 0.0261 -2.5150 H 1 noname 0.0651 43 H3 3.3799 -1.1637 -5.2080 H 1 noname 0.0623 44 H4 4.4913 0.2949 -4.7590 H 1 noname 0.0623 45 H5 5.1795 -0.0836 -0.1711 H 1 noname 0.0640 46 H6 2.7586 -2.4718 1.0813 H 1 noname 0.1357 47 H7 2.9961 -1.3836 -7.3954 H 1 noname 0.0657 48 H8 6.7769 0.1301 -6.0294 H 1 noname 0.0626 49 H9 7.5798 0.2398 -8.3733 H 1 noname 0.0623 50 H10 7.1480 0.1359 2.3024 H 1 noname 0.1062 51 H11 1.3093 -0.7034 1.6421 H 1 noname 0.0638 52 H12 6.0908 -0.4622 -10.2282 H 1 noname 0.0653 53 H13 3.8372 3.1123 3.8561 H 1 noname 0.0645 54 H14 1.3567 2.8467 4.1611 H 1 noname 0.0630 55 H15 0.2918 -1.8284 3.8148 H 1 noname 0.0651 56 H16 -1.3391 -1.9055 5.8879 H 1 noname 0.0648 57 H17 -2.6957 1.4548 6.5130 H 1 noname 0.0500 58 H18 -2.3257 -0.1529 7.4311 H 1 noname 0.0500 59 H19 -0.1738 1.6644 7.8049 H 1 noname 0.1226 60 H20 -2.7261 2.6249 8.5743 H 1 noname 0.0441 61 H21 -2.3561 1.0173 9.4924 H 1 noname 0.0441 62 H22 -0.4405 1.9600 10.3711 H 1 noname 0.0476 63 H23 -0.8105 3.5676 9.4531 H 1 noname 0.0476 64 H24 -4.1199 4.6522 11.5769 H 1 noname 0.0426 65 H25 -3.1545 5.0479 10.1348 H 1 noname 0.0426 66 H26 -4.2072 3.6126 10.1348 H 1 noname 0.0426 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 1 12 10 12 1 13 11 13 2 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 17 23 2 24 18 23 1 25 19 24 2 26 20 25 2 27 20 24 1 28 21 26 1 29 25 27 1 30 26 28 1 31 26 27 2 32 28 29 1 33 28 30 2 34 29 31 1 35 30 32 1 36 31 33 1 37 31 32 2 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 37 38 2 43 37 39 2 44 37 40 1 45 4 41 1 46 6 42 1 47 8 43 1 48 8 44 1 49 9 45 1 50 10 46 1 51 13 47 1 52 14 48 1 53 18 49 1 54 19 50 1 55 21 51 1 56 23 52 1 57 25 53 1 58 27 54 1 59 30 55 1 60 32 56 1 61 33 57 1 62 33 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 40 64 1 69 40 65 1 70 40 66 1 @SUBSTRUCTURE 1 noname 1