8701
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.3887   -2.8871    0.2702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202    1.6319    0.3197 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    0.1698    0.3016 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -1.0174   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    0.6745   -0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    1.4178    0.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    0.0677    1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -0.9718   -0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -0.2482   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -0.1101   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -0.4229   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -1.1731    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.9623   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -0.5380    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    1.5973   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    0.8472    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    0.6921    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.9056    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    0.3933   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -1.0874   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    1.5879   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -1.1218    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    2.6759   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.7766   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8701

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
82
53
106
87
9
67
71
36
98
6
84
35
11
83
38
79
44
55
47
81
103
48
24
39
61
12
3
18
56
42
72
78
5
65
70
10
15
91
76
37
77
4
29
95
85
100
34
45
27
66
58
94
73
89
19
90
96
7
93
8
25
54
41
75
63
68
80
32
16
88
64
62
105
99
51
31
40
33
50
92
13
30
20
26
74
69
46
52
102
14
104
57
23
97
59
43
21
2
28
60
101
49
22
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.28
11 0.08
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.18
2 -0.18
21 0.15
22 0.15
23 0.15
24 0.5
3 1.67
4 -0.36
5 -0.46
6 -0.68
7 -0.65
8 -0.65
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 3 6 7 8 anion
6 11 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000021FD00000052

>  <PUBCHEM_MMFF94_ENERGY>
41.4482

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18272650147552872357
11132069 177 18409455769405454925
12236239 1 17676490548799090748
12251169 10 18114183020845191269
13214271 11 18272651285555526373
13675066 3 18113340803718081802
14251718 22 9151163251615483950
14252887 29 15864342533361158848
14420673 8 18118403947902563506
15042514 8 18261965145442302275
15375358 24 17988928855427351293
1741750 31 18341338807919681043
17846911 113 18412265004455743165
1813 80 16370730279876270846
18186145 218 15697997479129212874
19050596 39 17822012038127523588
200 152 13767927931616139189
20279233 1 17703796911463945855
20645477 56 18410580556857641565
20645477 70 16702031829138127014
212847 35 18060135423582077784
212916 134 18340195311399821819
22224240 67 18339935827536686953
23402539 116 18413101754331857229
23503953 91 18187364354669572084
23557571 272 18201728391685998807
23559900 14 18343028761655125238
351380 180 18131066022032337164
3545911 37 18410016494275621006
42 15 18260267430431500358
4214541 1 18410012147916384350
5104073 3 18408318917384690634
573450 72 18260824929575758875
5924683 9 18269549597497965503
77779 3 18410292536540714698
90316 7 17894627033000450229

>  <PUBCHEM_SHAPE_MULTIPOLES>
307.51
10.96
2.02
0.9
7.86
1.19
-0.04
-4.18
-1.99
-2.31
-0.17
0.7
-0.05
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
601.168

>  <PUBCHEM_SHAPE_VOLUME>
187.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
