25325
 OpenBabel05082101303D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -2.5832   -0.0828    1.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.8916   -1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -0.5180   -0.6878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1530    0.9204   -0.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4058   -0.8151    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    1.9810   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -1.5475   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    1.1047    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    0.3837    0.8271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    1.4229   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -1.3463    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    0.0871    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -0.6985    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.6285   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    1.0896   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -1.7243    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -1.1018    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    2.4784   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.7721    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -1.4666   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -2.5652   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    1.0126    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    2.1144    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765    0.8505    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    2.2413    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    1.0438   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -2.0332    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.6057    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.2124    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    0.2824   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -1.0098    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  6  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  1  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25325

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
31
10
17
13
21
3
15
20
23
22
2
24
7
34
8
14
9
4
32
30
19
18
33
25
12
27
28
6
29
11
5
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
2 -0.57
31 0.06
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000062ED0000001F

>  <PUBCHEM_MMFF94_ENERGY>
31.2686

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.276

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18337390538635989136
11132069 177 18272642463719236306
11769659 78 18342449322742050866
12138202 97 17681825216056022708
12423570 1 13010827718216428252
12696612 119 18341338820572461264
12932764 1 18271254828194035038
14993402 34 18339082704374523180
15219456 202 18339920407601884232
15501101 241 18413673508757374784
15775835 57 17988647436253586352
16945 1 18335989773665055804
17834072 14 18262504944904377885
200 152 17988065738788991101
20201158 50 18187364350158184003
20711985 344 17532366457224771652
21501502 16 18336830775733164620
21501925 9 18409449219406196635
23388829 49 18340767142971324468
23559900 14 17402330370506093422
241688 4 18190187788649593520
2748010 2 18265052440231342148
369184 2 18201999893621982537
5084963 1 18341892978643269432
549884 4 10953740036030713223
57812782 119 18335132094349667578
69090 78 18196367018792510141
81228 2 17969789561912678133

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.81
1.76
1.01
0.92
0.41
-0.01
-1.56
-0.7
-0.36
0.31
0.18
-0.05
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.122

>  <PUBCHEM_SHAPE_VOLUME>
144.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
