@MOLECULE 174309 56 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.6078 3.2405 0.0678 Cl 1 noname -0.0719 2 C1 6.6261 1.5538 0.0430 C.2 1 noname 0.0289 3 C2 7.8301 0.8075 -0.0551 C.2 1 noname 0.0350 4 C3 5.4380 0.7784 0.1187 C.2 1 noname 0.0150 5 N1 7.8311 -0.5703 -0.0878 N.2 1 noname -0.2374 6 C4 5.4298 -0.6625 0.1030 C.2 1 noname 0.0138 7 C5 6.6902 -1.3301 -0.0203 C.2 1 noname 0.0221 8 C6 4.2015 -1.3728 0.2244 C.2 1 noname 0.0319 9 N2 3.0738 -0.7470 -0.2345 N.2 1 noname -0.1987 10 C7 4.0732 -2.6793 0.8107 C.2 1 noname -0.0051 11 C8 1.8380 -1.2708 -0.1320 C.2 1 noname 0.0525 12 C9 2.7965 -3.2502 0.9404 C.2 1 noname -0.0123 13 N3 0.8103 -0.5488 -0.6043 N.2 1 noname -0.2298 14 C10 1.6499 -2.5284 0.4878 C.2 1 noname -0.0074 15 C11 -0.4726 -0.9741 -0.4779 C.2 1 noname 0.0954 16 C12 0.3067 -2.9493 0.5743 C.2 1 noname 0.0572 17 N4 -0.6971 -2.1595 0.1066 N.2 1 noname -0.2365 18 N5 -1.5097 -0.1870 -0.8324 N.3 1 noname -0.0528 19 N6 -0.0940 -4.1344 1.0144 N.3 1 noname -0.0852 20 C13 -2.5996 0.1888 0.0882 C.3 1 noname 0.0380 21 C14 -1.4566 0.3581 -2.1666 C.3 1 noname 0.0299 22 C15 -0.3528 -4.3751 2.4060 C.3 1 noname 0.0365 23 C16 -0.4681 -5.0377 -0.0232 C.3 1 noname 0.0284 24 C17 -2.9532 1.6980 -0.0562 C.3 1 noname 0.0625 25 C18 -2.4313 -0.0162 1.6146 C.3 1 noname -0.0468 26 C19 -1.3194 1.8967 -2.0018 C.3 1 noname 0.0600 27 C20 -1.5304 -5.3891 2.6232 C.3 1 noname 0.0625 28 C21 -0.6844 -3.0522 3.0993 C.3 1 noname -0.0469 29 C22 -1.9996 -5.3207 0.1375 C.3 1 noname 0.0599 30 O1 -2.0075 2.4801 -0.8492 O.3 1 noname -0.3783 31 O2 -2.4733 -5.5011 1.5133 O.3 1 noname -0.3783 32 H1 8.7940 1.3136 -0.1074 H 1 noname 0.0855 33 H2 4.4908 1.3127 0.1921 H 1 noname 0.0646 34 H3 6.7810 -2.4155 -0.0627 H 1 noname 0.0846 35 H4 4.9436 -3.2367 1.1568 H 1 noname 0.0645 36 H5 2.6970 -4.2399 1.3862 H 1 noname 0.0632 37 H6 -3.3162 -0.5467 -0.2774 H 1 noname 0.0493 38 H7 -0.5418 -0.0267 -2.6174 H 1 noname 0.0459 39 H8 -2.4222 0.1416 -2.6235 H 1 noname 0.0459 40 H9 0.5884 -4.7889 2.7680 H 1 noname 0.0492 41 H10 -0.3075 -4.4977 -0.9563 H 1 noname 0.0459 42 H11 0.0811 -5.9582 0.1752 H 1 noname 0.0459 43 H12 -3.8854 1.7511 -0.6186 H 1 noname 0.0582 44 H13 -2.8930 2.1328 0.9414 H 1 noname 0.0582 45 H14 -2.4067 -1.0829 1.8375 H 1 noname 0.0247 46 H15 -1.4998 0.4450 1.9426 H 1 noname 0.0247 47 H16 -3.2690 0.4450 2.1377 H 1 noname 0.0247 48 H17 -0.2647 2.0961 -1.8120 H 1 noname 0.0580 49 H18 -1.8128 2.3468 -2.8632 H 1 noname 0.0580 50 H19 -1.0851 -6.3815 2.6935 H 1 noname 0.0582 51 H20 -2.1335 -5.0028 3.4449 H 1 noname 0.0582 52 H21 -0.6499 -3.1898 4.1801 H 1 noname 0.0247 53 H22 0.0435 -2.2958 2.8060 H 1 noname 0.0247 54 H23 -1.6830 -2.7285 2.8060 H 1 noname 0.0247 55 H24 -2.5212 -4.4280 -0.2078 H 1 noname 0.0580 56 H25 -2.1922 -6.2825 -0.3378 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 20 18 1 23 18 21 1 24 22 19 1 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 1 32 24 30 1 33 26 30 1 34 27 31 1 35 29 31 1 36 3 32 1 37 4 33 1 38 7 34 1 39 10 35 1 40 12 36 1 41 20 37 1 42 21 38 1 43 21 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 @SUBSTRUCTURE 1 noname 1