6915
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.9708   -1.3695    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    0.7054   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686   -0.3128    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   -0.9411   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    1.1151    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -1.0269   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034    2.0782   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -0.2482   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -0.9193    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -0.4241   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -1.9610   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.5118    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    1.0950    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -0.0384   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -1.5073    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -1.6210   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    2.9581   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    2.4728   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    1.6720   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.3157   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6915

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
10
7
11
3
4
9
8
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
20 0.5
3 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe
3 1 2 8 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00001B030000000A

>  <PUBCHEM_MMFF94_ENERGY>
10.0991

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13633661803355386936
14128692 85 18201165467512995678
16714656 1 18050570646776550852
20653085 51 16373278857302514598
21040471 1 17901371312818194065
23552449 1 18195247711543948052
24536 1 18266441269646506129
29004967 10 18202566155111454418
5943 1 13419559728080671856

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.6
1.85
0.83
0.51
0.89
0.05
-1.29
-0.26
0.1
-0.08
0.03
0.12
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
280.261

>  <PUBCHEM_SHAPE_VOLUME>
97.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
