6434070
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.8201   -0.4920    0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -0.8156   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -0.1147    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    0.0933    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -0.6845   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -0.2589   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.0661    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873    0.6459    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.5605   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.6731    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.1790   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.9023    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484    1.0938    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -1.7139   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -1.2541   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631    0.7915   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    1.6289    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457    0.1983    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    2.0333    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    1.8350   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    1.9301   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6434070

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
9
12
1
3
8
6
5
10
11
4
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
12 0.15
13 0.15
14 0.15
15 0.15
2 0.28
3 -0.29
4 -0.29
5 -0.14
6 -0.29
7 0.49
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
00622D1600000009

>  <PUBCHEM_MMFF94_ENERGY>
13.0525

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17775284958716010339
12162725 195 18342461434660595457
12932764 1 17023451032166808978
14252887 29 13045942374285484536
14325111 11 18410575123544787335
177051 138 10665219354454779025
18342897 14 18407758144948123512
190213 19 17346884450767156623
20606313 2 18342176687013893580
20645477 70 17845939503029566503
20719005 15 18410856564488729259
21293036 1 13686295781485670367
22485316 2 8935001451944111577
23402539 116 17917982867650425069
23402655 69 18131069324941315717
3248919 1 17489602176527908430

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
8.2
1.09
0.63
4.46
0.33
0.01
1.74
-0.57
-0.58
0.05
0
0
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
330.382

>  <PUBCHEM_SHAPE_VOLUME>
113.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
