443201
  -OEChem-06042102413D

 24 23  0     1  0  0  0  0  0999 V2000
   -3.1886    0.1248    0.0108 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    0.5776    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.4149    1.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -1.7539   -0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -0.4709    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -1.4079    0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -0.0211   -1.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171    1.0287    0.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.3905    0.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8956   -0.4048   -0.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6228   -0.2323   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    0.1730   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    1.5813   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    1.4327   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -0.4126   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -0.2933   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -1.2340    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431    0.9569    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    2.2938    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265    1.7732   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    1.7044   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -1.7507    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753   -1.8860    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -0.2031   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
443201

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.51
10 0.34
11 0.28
12 0.45
13 0.06
18 0.4
2 -0.55
22 0.4
23 0.5
24 0.5
3 -0.68
4 -0.68
5 -0.57
6 -0.77
7 -0.77
8 -0.7
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0006C34100000001

> <PUBCHEM_MMFF94_ENERGY>
-16.4996

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.724

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18060421296045980697
12932764 1 17418088823855737921
14325111 11 18408045129951000622
14445660 50 18411711971560605425
14993402 34 15841554076137206684
15775835 57 17846779585715613047
17834072 33 18340767135072161605
18186145 218 18113340808092209492
190213 19 14692572130213965896
19050596 39 18413109450449164056
20279233 1 18040433274512950031
20281407 28 16845576408969881585
20645477 56 17676766475290134573
20645477 70 18200031729328086231
22485316 2 18187081758590190131
23402539 116 17531238470258813030
23402655 69 17989209217833835445
23557571 272 16805603638309846543
3248919 1 18410852148877227123

> <PUBCHEM_SHAPE_MULTIPOLES>
230.3
8.09
1.26
1
2.38
0.16
-0.06
-1.18
-0.11
-0.46
-0.02
0.4
-0.08
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.623

> <PUBCHEM_SHAPE_VOLUME>
145.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
