68490
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8691    1.2859    0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -1.6834    0.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -0.2382   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -0.5906   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    1.0991    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -1.2375   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    0.3887   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807    1.4373    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -0.8993   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    0.4381    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    1.9005    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -2.2846   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    0.9558   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -0.1775   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    2.4783    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -1.6770   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    0.7013    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    0.7607    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68490

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.15
11 0.15
12 0.15
15 0.15
16 0.15
17 0.15
18 0.4
2 -0.57
3 0.09
4 0.42
5 -0.15
6 -0.15
7 0.34
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
6 3 5 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00010B8A00000002

>  <PUBCHEM_MMFF94_ENERGY>
24.1601

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339075020461791745
12524768 44 18341340989425372999
12897270 3 18411985779656617924
12932764 1 18335147440294157389
14325111 11 18410576145820843813
14390081 3 18413389847389115788
15775835 57 18337401447758215820
16945 1 18335425719989305605
193761 8 14663578657177060247
19973954 147 18339926995875916520
20871998 184 18058738038602810975
21040471 1 18268430122877320175
23552423 10 18261957345000834315
2748010 2 18337676312927665359
29004967 10 15936415519886590231
3248919 1 17417529107843878989
369184 2 18334857190931337019
5084963 1 18056191371819152963
7364860 26 18270680857834937414
8030462 33 18335707126046196567

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.1
1.61
0.67
0.91
0.05
0.03
-0.67
0.04
0.06
-0.14
0.11
-0.01
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.441

>  <PUBCHEM_SHAPE_VOLUME>
111.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
