139743
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.2029    0.8099    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -1.2849   -0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.4080    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    1.0834    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -1.2776   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    1.4363    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -0.9207   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.5639   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -0.7465    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -0.4792    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    1.2233   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -0.6260    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    1.3666   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    1.6936    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -2.3372    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -1.1530   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    2.4919   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    1.3096    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -1.1835    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712   -1.5163   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558    0.7969   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.7966   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -1.8049    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -0.1813    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    0.6100   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    2.2644   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    1.1600   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
139743

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.28
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000221DF00000006

>  <PUBCHEM_MMFF94_ENERGY>
10.846

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12696612 119 10665238059322306686
12897270 3 18201438133469402148
12932764 1 16917342645496006043
13571099 52 15574978564504435367
14390081 3 17748823007953993325
15310529 11 18202282511070640911
15775835 57 17895189978558345877
16945 1 18200869690215840707
17834069 15 9583257049039082765
20361792 2 14261353544067182448
20645476 183 18190166915567607279
20653085 51 18262245408594208809
20711983 138 12823301203740793997
20711985 344 15122685587158285674
21028194 46 16950282884066236787
22802520 49 18059861623189614031
230 275 17967246486217448096
23552423 10 18339918195651775683
29004967 10 14261050083116031851
305870 269 16878208788911527362
3248919 1 18270669892434965819
353137 74 18335414703398301809
369184 2 10809349944610256523
5084963 1 17986665970250366355
528716 315 18343024436211529749
9939556 21 18339922593529202358

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.48
1.57
1.11
1.23
0.16
0.09
1.25
-1.68
-0.03
-0.1
0.06
-0.07
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
417.491

>  <PUBCHEM_SHAPE_VOLUME>
128.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
