100240
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.4386    0.6324   -0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -0.6920   -0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    1.5800    0.4304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -0.3911    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.5046   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.3123    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    0.5275   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -0.7558   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    1.6438   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.3601    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -2.0880   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    0.5073    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -1.2562    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -1.4613   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -0.4801   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    0.6574    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.4262    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -1.1141    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    2.6255   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    0.3170    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -2.8618   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -2.0684   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -2.3696    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
100240

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.16
11 0.14
19 0.15
2 -0.62
20 0.15
3 -0.62
5 0.28
7 0.39
8 0.17
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 6 hydrophobe
6 2 3 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
000187900000000A

>  <PUBCHEM_MMFF94_ENERGY>
29.4913

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18188217614363074196
11471102 22 18409729577506690130
15775835 57 17274833492464374497
16945 1 18339071696162470268
20201158 50 18186796989368353763
20711983 138 17968106261386985515
20711985 344 17606950698923709188
20871998 22 18057046805009323878
21061003 4 18198903609012659442
2748010 2 18124861388059977476
29004967 10 18335135401506237776
5084963 1 18059281184029084677
63268167 104 18272364299840401545

>  <PUBCHEM_SHAPE_MULTIPOLES>
210.54
4.16
1.67
1.1
1.49
0.07
0.26
1.33
0.72
-1.38
0.01
0.78
0.05
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.678

>  <PUBCHEM_SHAPE_VOLUME>
124.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
