5699
  -OEChem-06042102313D

 22 23  0     0  0  0  0  0  0999 V2000
    1.4802   -2.7786   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    3.0643   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -1.8407    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    0.2185    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -0.9120   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.5063   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    0.8652   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    0.0058   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    1.8591    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -1.4418   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    1.2926    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    1.3347   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -1.0158    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    0.3465    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -0.4914    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -1.8981   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    2.3484    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    2.0574   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -1.7369    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    0.6711    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -3.2705    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -2.2135    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5699

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 0.08
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.71
16 0.4
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.45
22 0.5
3 -0.65
4 -0.57
5 -0.6
6 0.1
7 0.09
8 0.11
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 15 anion
6 5 6 7 8 9 12 rings
6 6 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0000164300000001

> <PUBCHEM_MMFF94_ENERGY>
44.43

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575084673803814
11132069 177 18410287038454996880
11471102 20 18410288129561390789
12032990 46 18411143545202134726
13140716 1 18123187076152275248
14251717 144 18338792441768312647
15442244 35 18051413959289086802
16945 1 18194682562424937280
193761 8 18050568430710563172
20201158 50 18335420166507089995
20588541 1 18334579074392237523
20645477 70 18341046337784741783
21267235 1 18411147917426308879
21501502 16 18194405485473580352
221490 88 18047757284653535915
2334 1 17906452126064484174
23388829 49 18412544331484614669
23402539 116 18342729767512010750
23463225 33 18409448089687385828
23552423 10 18262243196775663716
23559900 14 18195518195937010962
2748010 2 18411413977759931228
3312278 4 18410576171405953345
34934 24 18411409597088377047
528886 8 18411696629789633674
7364860 26 18197216068922346009
81228 2 18118412743288158225
8809292 202 18260271853789275867

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
5.35
2.54
0.58
2.46
0.36
0
-1.54
0
-0.47
0
-0.04
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.27

> <PUBCHEM_SHAPE_VOLUME>
149.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
