311
  -OEChem-05062422353D

 21 20  0     0  0  0  0  0  0999 V2000
    0.0296    0.2095    1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    1.7979   -1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    2.2689    0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -2.3046   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -0.4033   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.6265    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -1.1245    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    0.3620    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -0.8791   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.7096   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    1.5773   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   -1.2305   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.3568    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -1.7555   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.7614   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.6080    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    0.9361   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.9771    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.5669   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -2.5252   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -1.1116   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
311

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.06
11 0.66
12 0.66
13 0.66
18 0.4
19 0.5
2 -0.65
20 0.5
21 0.5
3 -0.57
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 0.34
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 3 11 anion
3 4 6 12 anion
3 5 7 13 anion

> <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>
0000013700000001

> <PUBCHEM_MMFF94_ENERGY>
17.5694

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.016

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17463391842256417873
12138202 97 18192991526067552589
12326174 3 17322922991420993577
12932764 1 18042411240328800624
13024252 1 15792027639921058512
14128692 85 18269280238481013326
14817 1 9942105891921267657
16945 1 18343585109695023515
20645477 70 17476065200380142063
20653085 51 13623797311369477894
20653091 64 17695913610814411051
20708731 107 17612876315257732775
20711985 344 18410006620035063531
207724 885 18265058105667816731
20871998 184 18339654329919250093
23552423 10 18189055450670975340
7364860 26 17478889845450249751
81228 2 18409442574959914489

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
3.98
2.07
1.13
2.56
0.48
0.07
-2.13
-0.35
-1.57
-0.32
0.01
0.15
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.358

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$