61954
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.5865    0.0982    1.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.4437    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -0.6686   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -1.9901    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -0.3241   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    0.4358    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -0.0545    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    1.0086   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -1.2796    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.8390   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    2.3305   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -1.4490    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.3898   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -0.7597   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -2.8032   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -2.2756    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -1.9419    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.1076   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    0.6177   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -0.2106   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -2.1021    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    1.6543   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    2.6102    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    2.3353   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    3.1263   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -2.4043    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -0.5217   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  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>
61954

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
26
8
20
7
24
25
21
9
18
16
13
1
17
19
12
22
3
27
11
10
14
15
4
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.15
11 0.14
12 -0.15
13 -0.15
2 -0.57
21 0.15
22 0.15
26 0.15
27 0.15
3 0.06
6 0.66
7 0.08
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 4 5 hydrophobe
6 7 8 9 10 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000F2020000001A

>  <PUBCHEM_MMFF94_ENERGY>
47.7637

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18339652135254285078
12423570 1 15163516423796810656
12524768 44 18410284852517181161
12716758 59 18261105232326805083
12897270 3 18409733975579672318
12932764 1 18410863143909277787
13299463 15 18339935847972351206
15775835 57 14490194942016372526
16945 1 18269273456727535979
17134986 127 17394443598435761469
20201158 50 18411410747918040275
20361792 2 16128656331883925272
20645476 183 17167857535285083859
20653085 51 16733552598228481711
20711985 344 18128548058663188545
21501502 16 18341331085188629256
22445834 79 12823015270561572030
22802520 49 18339644442999571179
23402539 116 18264746887699546856
23552423 10 18114457855939904659
23559900 14 17765984005854340690
2748010 2 18338514248009329579
5084963 1 17386847197094810147
8030462 33 18334019354365174526
81228 2 18335980878978183857

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.41
1.99
1.11
0.34
0.35
-0.15
-1.04
-1.53
-0.03
0.14
0.45
-0.03
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
527.769

>  <PUBCHEM_SHAPE_VOLUME>
146.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
