330573
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.1898   -1.8662    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    0.1242   -0.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0682   -1.0909   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -0.8443   -0.4192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4283    1.3571    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    0.5256   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    1.5042    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -0.1391   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    0.7588   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399    0.9720   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -1.3014    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.3173   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -1.3336    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.9875   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -0.9522   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    2.2638   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    1.3257    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    2.4750    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    0.5231   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    1.7999    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    0.1287    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    1.3063   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    1.8256    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    0.6548   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -1.7542    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -1.4524    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -2.1402    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  6  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
330573

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
18 0.15
2 0.14
25 0.4
26 0.15
27 0.15
4 0.42
5 0.14
6 -0.28
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00050B4D00000002

>  <PUBCHEM_MMFF94_ENERGY>
14.4135

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18339355271425499112
10857977 72 18272361022938577904
12897270 3 18341615931952070068
12932764 1 17385719162874103606
13380535 76 18341891832019227479
14325111 11 18409730633984437109
15310529 11 17313382292650780773
15775835 57 18335144184867358476
16945 1 18340492149084192220
18619055 16 18336260163325913804
193761 8 17908700983846807085
20201158 50 18273495645760559302
20645476 183 18114481022903802806
20871998 184 18130792299561325463
21501502 16 18410290354101196927
23235685 24 18342171129389334221
23402539 116 18129647596329793917
23402655 69 17982152450193613157
23463225 33 18337669698678230674
23552423 10 18263082291451122716
23559900 14 18343580725498680986
2748010 2 18198334263715686885
3248919 1 17917431986591970140
3312278 4 18410296951397758466
369184 2 18333731295092673312
5084963 1 18057319479449916528
528886 8 18412541015748561816
53812653 166 18272082846586765776
7364860 26 18271524205055072342

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.02
1.72
0.7
0.76
0.27
0
-0.27
0.17
-0.25
-0.17
0.09
-0.02
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.527

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
