10149036
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
    0.8907    2.5939   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -1.0286   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    0.3225   -0.4062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4253   -0.6186   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.3912   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    0.7623   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -2.1285   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -1.5493    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.6159    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -1.4371    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    1.3745    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.8473    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    0.5491    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    0.3548   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -2.3618   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -3.0578   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -1.8141   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -0.8129    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -2.4382    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   -1.8459    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   -0.1836    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    1.5406   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    0.7711    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -2.5179    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    2.4533    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -1.4767    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.9878    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10149036

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 0.14
24 0.15
25 0.15
26 0.15
27 0.15
3 0.06
4 -0.14
5 0.42
6 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 7 8 hydrophobe
5 2 3 4 5 6 rings
6 4 6 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
009ADCAC00000001

>  <PUBCHEM_MMFF94_ENERGY>
41.9366

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338800125343271365
11132069 177 18410567401357126064
12382932 28 18338793420809866184
12423570 1 17914344721171343230
12524768 44 18268713809688497759
12696612 119 18407762546893885065
13140716 1 18122066665509074993
13380535 76 18410853287117621487
161256 15 18196097638095045324
16945 1 18339652242591537519
17990270 104 18412831256991108303
193761 8 17834678197410259628
20201158 50 18410573998395146687
20511035 2 17829617501806588764
20645476 183 17244716889985554596
20645477 70 18267302213564638943
21501502 16 18410571752000669755
22802520 49 17913226268468818734
2334 1 18192435392296139436
23463225 33 18335416859730210808
23552423 10 18261675990588831821
23559900 14 16326250344424170062
241688 4 17979647731547945867
2748010 2 18194404390140888445
5084963 1 18057330689087712312
528886 8 18342174492105919530
53812653 166 18413385449332211360
63268167 104 18335703810574082553
7364860 26 18272653402884966062

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.85
2.27
0.87
1.21
0.32
-0.06
0.13
-0.38
-0.59
0.2
-0.38
-0.39
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
564.764

>  <PUBCHEM_SHAPE_VOLUME>
147.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
