108630
 OpenBabel05082101313D

 30 32  0  0  1  0  0  0  0  0999 V2000
    1.7313   -0.8096    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    0.6487    0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    0.4837   -0.1993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4462   -1.3878   -0.1592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3576    0.9141   -0.9099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4991   -0.3774   -0.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8047   -0.9523   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    0.2275    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -1.0687    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    2.0464   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    0.0672   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    1.3671    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -0.2473    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -0.9116   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    1.1413   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -2.4300   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    1.1571   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -0.7115   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -1.0142   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -1.4919   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    0.0638    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    1.0444    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -0.9589    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -1.8627    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    2.5647    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    2.7908   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    1.9280    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -0.7610   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -1.9776   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -0.4655   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  6  0  0  0
  6 11  1  0  0  0  0
  6 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108630

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
6
10
16
11
15
9
5
18
4
12
7
14
2
19
13
21
3
8
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
10 0.14
11 -0.06
12 -0.29
13 0.66
14 0.06
2 -0.57
27 0.15
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 5 6 10 11 12 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0001A85600000006

>  <PUBCHEM_MMFF94_ENERGY>
56.8549

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.391

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18413383241961393264
12932764 1 18410571752243392834
13024252 1 17458063738147527023
13296908 3 18411699894065063734
15309172 13 18273218577473347150
16945 1 17821446854748806415
17844478 74 18409173190411132888
200 152 17346302826480562119
20201158 50 18260541234216929202
20279233 1 18410284814089322158
20281407 28 18334295370501677466
21061003 4 18410301319284780376
21524375 3 17396970267503106845
23559900 14 18335411328213305610
2748010 2 18117835723079507621
369184 2 16128651964012922551
57812782 119 11527944534855532882
81228 2 18261672550088516772

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.31
1.57
1.13
5.18
0.46
0.2
-1.34
0.1
-0.32
-0.08
-0.36
-0.12
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
602.737

>  <PUBCHEM_SHAPE_VOLUME>
154.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
