1195
  -OEChem-05132404473D

 26 25  0     1  0  0  0  0  0999 V2000
    0.6301    1.3431   -0.1150 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.6469   -0.7956    0.0003 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    0.3174   -0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.4598    0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    2.3336    1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    2.0440   -1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -1.0517    1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -0.1506   -1.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -1.9901   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -1.2996    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -0.4065    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -0.5266   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.4676    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -0.7448   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -2.0064   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811   -1.8962    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -1.0294    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    0.2932    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099    0.8682    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267   -0.0043    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    1.3144    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507   -1.4727   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650   -0.1985   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    3.0696    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343   -1.8309    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -0.7409   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  5 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1195

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
69
50
31
59
25
15
3
8
41
48
42
23
64
71
51
9
18
11
60
78
46
27
76
57
56
17
70
63
49
52
4
30
66
13
35
12
14
58
75
44
32
10
34
26
61
7
28
65
53
20
62
36
73
22
37
67
24
74
33
43
39
45
16
72
19
55
47
2
54
68
21
29
6
5
38
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.51
10 0.14
11 0.28
12 -0.28
13 0.14
14 -0.3
2 1.51
22 0.15
23 0.15
24 0.5
25 0.5
26 0.5
3 -0.55
4 -0.54
5 -0.77
6 -0.7
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 2 7 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000004AB00000001

> <PUBCHEM_MMFF94_ENERGY>
-36.4488

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.495

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410014342565584065
12932764 1 17773047568870972705
14251717 144 18343012324351286839
17834072 14 18131062740671918673
18186145 218 18041277759651504995
18511873 20 18407763629615917073
20201158 50 18335138687098489362
20339313 130 18041286538401510909
20645477 70 18336548312639688951
20671657 53 18040438780323419964
20711985 327 18273492381601193042
23402539 116 18263353720779078346
23526113 38 17603595135559505891
23598291 2 17916872442906492861
3248919 1 18263358265059809545
58051976 100 18201999967422585767
581208 293 18131066048013157034
7364860 26 18268151044276622121
74978 22 18187929546780408251
81228 2 18120102688565283000
9882013 296 12679173947033754287

> <PUBCHEM_SHAPE_MULTIPOLES>
254.73
7.27
1.91
1.22
2.54
0.75
0.21
-2.63
0.5
-0.92
0
0.05
0.17
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
455.04

> <PUBCHEM_SHAPE_VOLUME>
165.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$