19880610
  -OEChem-08092309383D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.6164    0.4771   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -1.9203   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.7498    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216   -0.9519   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    0.1775   -0.4817 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    1.0356   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    1.5659   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -1.1815   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.6185    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    0.9242    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.6413    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -0.5772    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -0.2765    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    1.8723   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    0.4497   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    2.2301   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    2.1326    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    1.4687    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    1.5903   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -2.6687    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -0.5654    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    0.0343    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -0.9808    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -1.7141    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19880610

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
25
8
19
51
2
20
47
52
12
40
45
48
36
22
9
32
39
24
10
28
31
29
14
27
43
44
15
3
54
17
37
21
46
18
23
34
26
35
49
30
5
7
13
53
11
38
4
33
41
50
42
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.28
11 -0.14
12 -0.14
13 0.28
2 -0.57
20 0.15
21 0.15
24 0.4
3 -0.57
4 -0.68
5 -0.42
6 0.3
7 0.28
8 0.62
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
5 5 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
012F5AA200000001

> <PUBCHEM_MMFF94_ENERGY>
12.0691

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18409446947247086856
12251169 10 18412538795313890290
12382932 28 18341055129603564169
12400797 245 18260828185277007231
13764800 53 13758062026802040415
15501101 241 18334860493587413196
15775835 57 18201158853062698433
16945 1 18338782430468447534
17834072 14 18187633705354266541
20361792 2 16443923664808762429
21730867 7 18342743983305062753
23590187 214 18411695512998026779
25 1 10663819689074432293
251288 83 18410292531797439155
2748010 2 17836624350598508486
549884 4 9007051336415652787
581208 293 18334858350409158561
81539 233 16155418569642837276
9882013 296 18342737455255446705

> <PUBCHEM_SHAPE_MULTIPOLES>
239.08
5.7
1.86
1.08
5.53
0.06
-0.07
1.14
2.16
-0.63
-0.23
-0.04
0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.186

> <PUBCHEM_SHAPE_VOLUME>
140.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
