ATOM 27
1 C8x C 26.1524 -22.5367
2 C8x C 26.1524 -21.1695
3 C8y C 27.3356 -20.4787
4 C8y C 28.5118 -21.1695
5 C8x C 28.5118 -22.5367
6 C8x C 27.3356 -23.2132
7 C8x C 23.8115 -17.4483
8 C8y C 23.8115 -16.0811
9 C8x C 24.9950 -15.3972
10 C8x C 24.9950 -18.1318
11 C8y C 26.1781 -17.4483
12 C8y C 26.1722 -16.0811
13 O2x O 27.3495 -15.3919 #+
14 C8y C 27.3615 -18.1265
15 C8y C 28.5389 -17.4380
16 C8y C 28.5262 -16.0743
17 C8x C 29.7042 -15.3814
18 C8y C 30.9647 -16.0525
19 C8x C 30.9074 -17.4161
20 C8x C 29.7294 -18.1086
21 C7a C 29.6897 -20.4787
22 O7a O 30.8737 -21.1766
23 C1a C 32.0575 -20.4858
24 N1a N 32.0717 -15.3689
25 N1a N 22.6136 -15.4041
26 O6a O 29.6827 -19.1114
27 X Cl 27.3452 -13.1963 #-
BOND 29
1 1 2 1
2 2 3 2
3 7 8 1
4 8 9 2
5 15 16 1
6 16 17 1
7 17 18 2
8 18 19 1
9 19 20 2
10 20 15 1
11 14 3 1
12 9 12 1
13 4 21 1
14 11 10 1
15 21 22 1
16 10 7 2
17 22 23 1
18 3 4 1
19 4 5 2
20 5 6 1
21 18 24 1
22 6 1 2
23 11 12 2
24 12 13 1
25 8 25 1
26 13 16 2
27 15 14 2
28 14 11 1
29 21 26 2
|