8295
  -OEChem-05072411373D

 26 25  0     0  0  0  0  0  0999 V2000
   -3.6694   -2.0206   -0.1927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -0.5001   -2.0427 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    2.6658   -1.8807 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -0.1663    1.1182 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.2576    0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -0.6046    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    1.1960    0.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.0289    2.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -1.4856   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    0.2370    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    1.8083    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -2.5469   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.3577   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    3.0612   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -1.8276   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -0.5527   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.3242    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    1.2356    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    2.0720    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    1.1017    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -2.7540   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -3.4744   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    0.2652   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -1.3671    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    3.5625    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    3.7572   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8295

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
82
84
68
36
110
52
112
85
102
13
113
79
106
29
114
87
73
63
46
74
10
27
6
14
33
111
54
89
98
21
67
23
32
71
72
34
94
107
115
42
12
86
109
69
95
26
66
37
44
77
97
11
19
51
7
9
55
48
35
20
8
45
100
78
81
47
116
99
92
40
49
70
96
17
24
53
31
56
2
18
57
38
105
61
76
83
30
28
101
104
58
65
62
60
50
103
22
43
16
59
39
108
15
3
5
91
25
4
93
64
75
41
88
80

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.28
11 0.28
12 0.29
13 0.29
14 0.29
2 -0.29
3 -0.29
4 1.51
5 -0.55
6 -0.55
7 -0.55
8 -0.7
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 8 acceptor

> <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>
0000206700000001

> <PUBCHEM_MMFF94_ENERGY>
7.6959

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11322862 65 17987256442275242263
12138202 97 18269843004077752214
12617007 42 18123182669969659471
14648413 74 17472971187259034707
14817 1 8718538471347771161
15502708 8 18412543193365604588
17041 50 18121198034523382527
20339313 130 18053947539286236091
20711985 344 18338222830146568019
21160774 45 18338507535498010157
21524375 3 17826801334748078696
22620623 9 18343869896307804181
228727 97 17821999943394207730
23418878 81 17473544650985967060
23419403 2 17416666107011634121
23526113 38 17273962572023301034
23557571 272 18341327907276840028
3060560 45 17253131043949780252
68419 9 17825639228134640250
7364860 26 17405699767452489779
81228 2 18410579517148469592

> <PUBCHEM_SHAPE_MULTIPOLES>
274.1
5.61
3.34
1.91
4.57
1.95
0.11
-2.83
-2.5
-4.66
-1.43
0.69
0.36
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.84

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$