@MOLECULE 174719 54 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.4147 -0.4314 0.2769 Cl 1 noname -0.0829 2 C1 6.7398 -0.3640 0.4670 C.2 1 noname -0.0034 3 C2 5.9277 -0.1829 -0.6975 C.2 1 noname -0.0190 4 C3 6.1971 -0.4907 1.7856 C.2 1 noname -0.0190 5 C4 4.5148 -0.1143 -0.5250 C.2 1 noname -0.0233 6 C5 4.7804 -0.4222 1.9348 C.2 1 noname -0.0233 7 C6 3.9167 -0.2197 0.7881 C.2 1 noname -0.0262 8 C7 2.4873 -0.0857 0.8980 C.2 1 noname 0.0303 9 N1 1.6846 -0.4418 -0.1626 N.2 1 noname -0.2031 10 C8 1.8687 0.4524 2.0663 C.2 1 noname -0.0091 11 C9 0.3240 -0.3160 -0.1890 C.2 1 noname 0.0514 12 C10 0.4726 0.5912 2.1104 C.2 1 noname -0.0134 13 N2 -0.4293 -0.6195 -1.2875 N.2 1 noname -0.2302 14 C11 -0.2863 0.1963 0.9880 C.2 1 noname -0.0108 15 C12 -1.7949 -0.4814 -1.2894 C.2 1 noname 0.0952 16 C13 -1.6939 0.3335 0.9467 C.2 1 noname 0.0567 17 N3 -2.3719 -0.0174 -0.1533 N.2 1 noname -0.2369 18 N4 -2.6628 -0.6905 -2.3365 N.3 1 noname -0.0547 19 N5 -2.4520 0.9437 1.9024 N.3 1 noname -0.0852 20 C14 -2.3312 -0.1666 -3.6443 C.3 1 noname 0.0296 21 C15 -3.9813 -1.2694 -2.0785 C.3 1 noname 0.0296 22 C16 -2.9724 0.1998 3.0408 C.3 1 noname 0.0365 23 C17 -2.8389 2.3200 1.6530 C.3 1 noname 0.0284 24 C18 -3.5521 0.5442 -4.3202 C.3 1 noname 0.0600 25 C19 -5.1095 -0.2911 -2.5444 C.3 1 noname 0.0600 26 C20 -4.4495 0.6017 3.4083 C.3 1 noname 0.0625 27 C21 -2.0665 0.4232 4.2533 C.3 1 noname -0.0469 28 C22 -4.3824 2.4209 1.5615 C.3 1 noname 0.0599 29 O1 -4.6394 0.8138 -3.3820 O.3 1 noname -0.3786 30 O2 -5.1081 1.4435 2.3864 O.3 1 noname -0.3783 31 H1 6.3732 -0.0996 -1.6888 H 1 noname 0.0638 32 H2 6.8438 -0.6350 2.6510 H 1 noname 0.0638 33 H3 3.8860 0.0200 -1.4052 H 1 noname 0.0630 34 H4 4.3545 -0.5255 2.9328 H 1 noname 0.0630 35 H5 2.4639 0.7581 2.9268 H 1 noname 0.0645 36 H6 -0.0123 0.9973 2.9981 H 1 noname 0.0632 37 H7 -1.5709 0.5912 -3.4552 H 1 noname 0.0459 38 H8 -2.0881 -1.0452 -4.2419 H 1 noname 0.0459 39 H9 -4.0337 -2.1593 -2.7058 H 1 noname 0.0459 40 H10 -4.0490 -1.3619 -0.9946 H 1 noname 0.0459 41 H11 -2.9341 -0.8369 2.7065 H 1 noname 0.0492 42 H12 -2.5193 2.8779 2.5331 H 1 noname 0.0459 43 H13 -2.4294 2.5662 0.6733 H 1 noname 0.0459 44 H14 -3.2157 1.5286 -4.6457 H 1 noname 0.0580 45 H15 -3.9753 -0.1536 -5.0427 H 1 noname 0.0580 46 H16 -5.7765 -0.8593 -3.1928 H 1 noname 0.0580 47 H17 -5.5011 0.1931 -1.6498 H 1 noname 0.0580 48 H18 -5.0352 -0.3174 3.4278 H 1 noname 0.0582 49 H19 -4.3975 1.2338 4.2948 H 1 noname 0.0582 50 H20 -1.7615 -0.5404 4.6615 H 1 noname 0.0247 51 H21 -1.1833 0.9846 3.9484 H 1 noname 0.0247 52 H22 -2.6092 0.9846 5.0139 H 1 noname 0.0247 53 H23 -4.6579 3.3905 1.9762 H 1 noname 0.0580 54 H24 -4.6522 2.1704 0.5355 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 7 1 8 7 8 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 18 20 1 23 18 21 1 24 22 19 1 25 19 23 1 26 20 24 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 1 32 25 29 1 33 26 30 1 34 28 30 1 35 3 31 1 36 4 32 1 37 5 33 1 38 6 34 1 39 10 35 1 40 12 36 1 41 20 37 1 42 20 38 1 43 21 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 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 27 52 1 57 28 53 1 58 28 54 1 @SUBSTRUCTURE 1 noname 1