ATOM 111
1 C1z C 28.8787 -20.6869
2 C1x C 28.1875 -21.8934
3 C1y C 28.1736 -19.4815
4 C1y C 26.7838 -19.4894
5 O2x O 26.0925 -20.7029
6 C1y C 26.7976 -21.9014
7 C1y C 25.4073 -24.3136
8 C1x C 24.0174 -24.3065
9 C1y C 23.3200 -25.5057
10 O2x O 24.0053 -26.7122
11 C1y C 25.3951 -26.7191
12 C1y C 26.0997 -25.5199
13 C1y C 21.9345 -23.0857
14 C1x C 21.2289 -21.8863
15 C1z C 19.8324 -21.8906
16 O2x O 19.1411 -23.0942
17 C1y C 19.8396 -24.3078
18 C1y C 21.2363 -24.3036
19 C1y C 18.0889 -20.3932
20 C1z C 19.2766 -19.6814
21 O2x O 18.1779 -21.9229
22 O2x O 20.4887 -20.3566
23 C1z C 31.7919 -13.3252
24 C1y C 32.4834 -14.5318
25 C1y C 33.8669 -14.5364
26 C1y C 34.5588 -13.3341
27 C1x C 33.8745 -12.1419
28 O2x O 32.4910 -12.1375
29 O2x O 31.7810 -15.7324
30 O2x O 34.5544 -15.7412
31 C1x C 33.2092 -16.7120
32 C1y C 29.6408 -14.1403
33 C1y C 29.5998 -12.7574
34 O2x O 30.8739 -14.7968
35 O2x O 30.7781 -12.0248
36 C1y C 16.9197 -12.7423
37 C1y C 16.9197 -14.1324
38 C1y C 18.1253 -14.8309
39 C1y C 19.3240 -14.1324
40 C1y C 19.3240 -12.7423
41 O2x O 18.1253 -12.0509
42 O2a O 20.5271 -12.0519
43 C1y C 22.3665 -12.7442
44 C1y C 22.4299 -14.1322
45 C1y C 23.6324 -14.8317
46 C1y C 24.8285 -14.1341
47 O2x O 24.8295 -12.7440
48 C1y C 23.6344 -12.0518
49 O2a O 26.0377 -14.8334
50 C1y C 27.2410 -14.1359
51 C1y C 28.4375 -14.8378
52 C1x C 28.4396 -12.0579
53 O2x O 27.2363 -12.7484
54 O7a O 35.9488 -13.3385
55 C7a C 36.6436 -14.5437
56 C8y C 38.0335 -14.5481
57 O6a O 35.9412 -15.7512
58 C8y C 38.7225 -15.7551
59 C8x C 40.1124 -15.7595
60 C8y C 40.8150 -14.5520
61 C8x C 40.1200 -13.3468
62 C8y C 38.7303 -13.3424
63 C1a C 38.0261 -16.9550
64 O1a O 38.0325 -12.1464
65 O1a O 42.2047 -14.5564
66 O1a O 20.1510 -14.6192
67 O1a O 21.7893 -15.5360
68 O2a O 23.6313 -16.2216
69 C1a C 24.8263 -16.9139
70 C1b C 23.6332 -10.6619
71 O2a O 24.8282 -9.9622
72 C1a C 26.0386 -10.6597
73 O1a O 28.4338 -16.2277
74 O2a O 15.7101 -14.8316
75 C1a C 14.5141 -14.1337
76 C1a C 15.7101 -12.0504
77 O2a O 18.1119 -16.2208
78 C1y C 18.1048 -17.6107
79 O2x O 16.8987 -18.2961
80 C1y C 16.8915 -19.6860
81 C1y C 19.3042 -18.3083
82 O1a O 20.5105 -17.6230
83 C1a C 15.6783 -20.3784
84 O1a O 23.3245 -23.0815
85 C1a C 19.1520 -25.5126
86 C1a C 20.4757 -18.9796
87 O2a O 21.9384 -25.5041
88 O2a O 26.1119 -23.1072
89 C1a C 25.3924 -28.1350
90 O7a O 27.4969 -25.5268
91 C7a C 28.1822 -26.7333
92 C8y C 29.5721 -26.7403
93 O6a O 27.4847 -27.9324
94 C8y C 30.2591 -27.9412
95 C8y C 31.6491 -27.9483
96 C8y C 32.3466 -26.7491
97 C8y C 31.6613 -25.5428
98 C8y C 30.2713 -25.5356
99 O1a O 33.7365 -26.7562
100 X Cl 32.3344 -29.1616
101 O2a O 29.5536 -29.1470
102 C1a C 28.1637 -29.1389
103 O2a O 28.8650 -18.2748
104 C1a C 26.0855 -18.2907
105 C1a C 29.8595 -19.6921
106 C1a C 30.2547 -18.2741
107 X Cl 32.3588 -24.3435
108 C1a C 29.5757 -24.3312
109 N2b N 30.0303 -21.4605 #+
110 O3a O 30.0234 -22.8505
111 O3a O 31.3154 -20.9291 #-
BOND 123
1 52 53 1
2 53 50 1
3 24 25 1
4 26 54 1 #Up
5 25 26 1
6 54 55 1
7 26 27 1
8 55 56 1
9 27 28 1
10 55 57 2
11 28 23 1
12 1 3 1
13 24 29 1 #Up
14 3 4 1
15 25 30 1 #Down
16 56 58 2
17 58 59 1
18 59 60 2
19 60 61 1
20 61 62 2
21 62 56 1
22 4 5 1
23 58 63 1
24 29 31 1
25 62 64 1
26 30 31 1
27 60 65 1
28 13 14 1
29 39 66 1 #Down
30 14 15 1
31 44 67 1 #Up
32 32 33 1
33 45 68 1
34 15 16 1
35 68 69 1
36 32 34 1 #Up
37 48 70 1 #Up
38 16 17 1
39 70 71 1
40 33 35 1 #Down
41 71 72 1
42 34 23 1
43 51 73 1 #Up
44 23 35 1 #Down
45 37 74 1 #Up
46 17 18 1
47 74 75 1
48 18 13 1
49 36 76 1 #Up
50 5 6 1
51 38 77 1 #Down
52 7 8 1
53 78 77 1 #Up
54 19 20 1
55 8 9 1
56 36 37 1
57 78 79 1
58 79 80 1
59 80 19 1
60 20 81 1
61 81 78 1
62 37 38 1
63 81 82 1 #Up
64 38 39 1
65 80 83 1 #Up
66 39 40 1
67 13 84 1 #Up
68 40 41 1
69 17 85 1 #Up
70 41 36 1
71 20 86 1 #Down
72 19 21 1 #Down
73 18 87 1 #Down
74 9 87 1 #Up
75 40 42 1 #Up
76 7 88 1 #Up
77 6 88 1 #Up
78 9 10 1
79 11 89 1 #Up
80 42 43 1
81 12 90 1 #Down
82 20 22 1 #Up
83 90 91 1
84 21 15 1
85 91 92 1
86 22 15 1
87 91 93 2
88 10 11 1
89 11 12 1
90 43 44 1
91 44 45 1
92 45 46 1
93 92 94 2
94 94 95 1
95 95 96 2
96 96 97 1
97 97 98 2
98 98 92 1
99 46 47 1
100 96 99 1
101 47 48 1
102 95 100 1
103 48 43 1
104 94 101 1
105 12 7 1
106 101 102 1
107 46 49 1 #Up
108 3 103 1 #Down
109 6 2 1
110 4 104 1 #Up
111 50 49 1 #Down
112 1 105 1 #Down
113 103 106 1
114 2 1 1
115 97 107 1
116 23 24 1
117 98 108 1
118 50 51 1
119 51 32 1
120 109 110 2
121 33 52 1
122 109 111 1
123 1 109 1 #Up
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