86748
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
    0.9780    0.9878   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -0.8904    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    0.3692    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -0.6082    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    0.1330    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -0.2093   -0.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0581   -0.9665   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101    1.4021   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -1.3009   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -0.0209    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.1042   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.2125    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -1.7299    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    1.1676    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    0.7408   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    0.1954    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -1.5020    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -0.2028    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.0440   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -1.9499   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -0.7645   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096    2.1962    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    1.7705   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    1.2162   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -1.3291   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -2.2930   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -1.0993   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -0.8951    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    1.1635   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    1.1205    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    2.0224   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  1  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86748

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.29
11 -0.3
28 0.15
29 0.4
30 0.15
31 0.15
6 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 5 7 8 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000152DC0000000F

>  <PUBCHEM_MMFF94_ENERGY>
23.567

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18409449189135762104
12119455 92 18343013402978525396
12251169 10 12685101396748945385
124424 183 12035716635371740615
12897270 3 17561082505560043331
12932764 1 15769769122597111619
14325111 11 18259705596689450315
14390081 3 17968098594944182497
15310529 11 17561085765561533591
15775835 57 17967530143095417845
17834069 15 10809610511543888371
18186145 218 17894912897343643822
18511873 20 12540690431423647460
18619055 16 17631732656174516647
20201158 50 15410894050592620183
20281407 28 11312065330851806416
20523700 14 17561359569869078695
20645477 70 17702669839300329863
20671657 53 17485948340839185270
20871999 31 17988632026517505487
21293036 1 16271929350240777696
22169311 14 10737285745007644479
22485316 2 11527952235621098856
23402539 116 18409440384626826612
23402655 69 18342458114550765741
23557571 272 18343871034653563157
265663 24 18410566310599002218
305870 269 17458899336714306611
3248919 1 17632295614712513379
528716 315 17561085825807107337

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.45
1.34
1.08
0.8
0.05
-0.08
2.26
1.07
0.22
0.28
-0.02
-0.31
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.506

>  <PUBCHEM_SHAPE_VOLUME>
140.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
