311
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0297    1.1694    1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395   -1.4100    0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -1.9041    0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -0.9180   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -0.4691   -0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    1.2374    0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.9748    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    0.3815   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.6225   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.6270   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -1.0840    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.3686   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    0.4040   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    1.6709   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    0.0243   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -0.0061   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    1.6666   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    0.9900    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -2.3556    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739   -1.0612    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.5903   -0.3473 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>
0000013700000025

>  <PUBCHEM_MMFF94_ENERGY>
30.316

>  <PUBCHEM_FEATURE_SELFOVERLAP>
56.043

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967814937754963388
12491281 212 17059794242224492057
14325111 11 18409166610299741428
14993402 34 17748826340769487636
15775835 57 18342740689376597325
16945 1 17676207969963024580
18186145 218 18341897368073790588
19422 9 17918274229552108909
20201158 50 18409168792370058998
20653085 51 17274558567096628865
21028194 46 18334012778701568724
23235685 24 18333446543045476884
2748010 2 18262252130334344502
369184 2 18131072644892850764
5084963 1 18335413582438198509
528886 8 18187361042980488564
57812782 119 16732699449987818821
6333449 129 18263363744921283330
68250623 7 17700987534753576415

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.45
4.75
1.46
0.97
0.08
0.57
-0.02
-0.79
0.22
0.31
-0.21
-0.29
-0.16
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
454.265

>  <PUBCHEM_SHAPE_VOLUME>
131.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
