587
  -OEChem-06042102283D

 23 22  0     0  0  0  0  0  0999 V2000
    2.4197    0.5169   -0.0714 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    1.9333    0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -0.4408    0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    1.9763    0.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    0.5838   -1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.4157   -1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -1.0411    0.4153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    0.2287    0.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -1.9830   -0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.0904    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.8880    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -2.2673    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.8750   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    0.7757    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -0.2653    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -3.1103    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.4877   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -2.1904    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -2.8462   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.9591   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -0.4450    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    2.3597    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    2.4272   -0.4168 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  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  3  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
587

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.56
10 0.43
11 0.55
12 0.37
13 0.66
19 0.4
2 -0.65
20 0.4
21 0.5
22 0.5
23 0.5
3 -0.77
4 -0.77
5 -0.57
6 -0.7
7 -0.79
8 -0.77
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
3 2 5 13 anion
4 1 3 4 6 anion
4 7 8 9 11 cation

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000024B00000001

> <PUBCHEM_MMFF94_ENERGY>
-9.5081

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.774

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18411416189710241129
12932764 1 18263656202387800474
13380535 76 18411695457237590715
15775835 57 18260271866884946640
18186145 218 17988657306278362584
18511873 20 18041273258473239442
20653085 51 18060142024593305653
20671657 1 18337392617263283250
20711983 171 18113626706874724694
21028194 46 18407758140194064387
21524375 3 18261670360002757859
23557571 272 18124882518913841348
2748010 2 18199191856994254688
3248919 1 17489315208593708674
74978 22 18411702097351521218
81228 2 18044944716666382515

> <PUBCHEM_SHAPE_MULTIPOLES>
227.09
5.47
2.08
1.03
1.59
0.44
0.26
-2.58
0.03
-0.99
-0.09
0.2
-0.12
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.777

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
