2244
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.1549   -0.7284   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -2.0527   -1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -2.1805    1.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.5077    1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    0.2273   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.1232    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    1.5710   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    0.8702    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    2.5643   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    2.2139    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -1.5198    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.3157    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -1.0339   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    1.9015   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    0.6094    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    3.6102   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152    2.9872    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -2.1115   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731   -0.7142   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -0.7883   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -2.9935   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2244

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
3
15
17
13
5
16
7
14
9
8
4
18
6
12
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.15
11 0.63
12 0.66
13 0.06
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.65
21 0.5
3 -0.57
4 -0.57
5 0.08
6 0.09
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 11 anion
6 5 6 7 8 9 10 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>
000008C40000000A

>  <PUBCHEM_MMFF94_ENERGY>
48.9129

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17472415448323191989
12138202 97 18267021648450491110
12423570 1 7910265466610786893
12716758 59 18267020566176760912
13024252 1 16298681490014689057
15490181 7 17905595614869683893
15669948 3 18336548214282624574
16945 1 18339073792016963180
193761 8 18265618869309148781
20524608 308 18271523078961348622
20645476 183 17532673238206403302
20645477 70 17472971183175661591
20711985 344 18409158888048731042
20871998 184 18342185435782920623
20871998 22 18194411210317073186
21524375 3 17906168447637746869
2334 1 18193559088916219036
23388829 49 17766548432368637164
23402539 116 18270667667831875893
23419403 2 16969354055021290773
23552423 10 18115594901260500124
23559900 14 18055636110944427238
2748010 2 18339639069905891132
6333449 129 18268989799923471092
6338986 31 18054495065880079511
81228 2 18409160013266930537

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
3.99
2.67
0.86
4.15
0.24
-0.05
0.37
0.08
-2.05
0.03
0.07
0.29
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.915

>  <PUBCHEM_SHAPE_VOLUME>
135.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
