6432475
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.2905   -1.7334    0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -0.0783    0.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3869   -0.4174    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -1.2009   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578    1.2442   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.8535    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    1.5082   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   -0.5854   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738    0.6599    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    0.5749   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    0.8818   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    0.0344    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -1.3657    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -2.1206    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -1.4100   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    1.2913   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    2.0755    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    2.5442   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.3770   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -0.8839   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    0.3350   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927    0.8540    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    0.3313    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365    1.6042    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.9505   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    0.5831    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    0.3444   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  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
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  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>
6432475

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.12
11 0.14
18 0.15
4 0.06
5 0.14
6 0.49
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
006226DB00000002

>  <PUBCHEM_MMFF94_ENERGY>
16.2424

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338507642423403552
12716758 59 18337957779230220558
12897270 3 18411422774000503542
12932764 1 17458059357117491212
14325111 11 18412822464966115568
14993402 34 18261115132316307829
15219456 202 18131914875500772358
15310529 11 15626217987927961056
15775835 57 18259983747625321904
16945 1 18334858277389452773
18175812 5 18201718457637503268
20201158 50 18060139791331657230
20279233 1 18202001023414691598
20645464 45 18272925020911511624
20645476 183 17676503734359641790
20715346 28 18130792290876302014
20871998 184 18272088348450408391
21040471 1 18191865621855199197
21501502 16 18191586556371271189
22802520 49 18200325303211630822
23235685 24 18339072692774282797
23402539 116 18269254807905917789
23402655 69 18049420575881087173
23552423 10 18042127724620093293
23559900 14 18340772551400669702
2748010 2 18265613358807663525
29004967 10 17346881148084986122
3248919 1 17775565316995904000
369184 2 18261383434385468520
5084963 1 18271816764503740506
528886 8 18410288095069686153
53812653 166 18413100658587831857
6333449 129 18341043086014028171

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.91
1.56
0.86
0.51
0.14
0.12
-0.41
-0.21
-0.69
0.01
0.62
0.02
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.286

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
