7655
  -OEChem-10261502263D

 30 30  0     0  0  0  0  0  0999 V2000
    1.1227    0.5876    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    1.2025   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530   -0.8929    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    1.8380    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    1.7882    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    0.6915    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.4227   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -2.0125   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741   -0.7940    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.8396   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -0.4889    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -0.2198   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -1.5483    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -1.4137   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -1.1039    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    1.8097    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    2.7913    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    2.6529    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    1.8147   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -2.9760   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -1.8265   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -2.0956   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -1.7204    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    0.0280    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -0.6067   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    1.7647   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.6047    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -0.1153   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -2.4782    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146   -2.2387   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7655

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 0.06
30 0.15
4 0.14
5 0.28
6 -0.14
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 8 9 hydrophobe
6 6 10 11 12 13 14 rings

> <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>
00001DE700000001

> <PUBCHEM_MMFF94_ENERGY>
24.3805

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18259987067756393271
11137873 295 18409169913540931731
12553582 1 18270696340695894600
14251705 54 18339648939688353495
14350558 41 18409451401091372940
17834072 14 18338503205896390120
18186145 218 16588023523856305360
19107657 46 18341895181882676254
200 152 18272081703919489639
20201158 50 18408884022937141426
20233049 118 8430315749466421966
20281475 54 18339084912114339737
20361792 2 17846498183732571949
20645477 70 18410570725366368631
20671657 53 18334012800261061004
21524375 3 8574709096176638113
22646028 28 18342738511638189790
22802520 49 18042402598770309001
23403322 49 18410289194470888347
23559900 14 18411127061387152488
27216 239 9943515324035984111
474229 33 18343015619424438162
4921388 177 16443354203785030619
81228 2 18268150859598582881
93112 12 17894629257634798820
9709674 26 18341333275780303222
9882013 296 15769484400593450578

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.54
2.04
1.02
3.99
0.01
-0.02
-3.3
-1.07
0.04
0.01
-0.43
-0.04
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.617

> <PUBCHEM_SHAPE_VOLUME>
162.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
