8785
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.8497    1.0148    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -1.2451    0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    0.5358    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.1675    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    1.2876   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.8068    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    0.6970   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -1.3974    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -0.6455   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.2731   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -0.3348   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    2.2398    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    0.7417    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.3338   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -1.4009    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    1.2823   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -2.4388    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558   -1.1046   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.2858   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -0.0010   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -1.3676   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  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  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8785

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 0.06
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.14
4 0.42
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 7 8 9 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>
0000225100000005

>  <PUBCHEM_MMFF94_ENERGY>
29.0148

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 10879990246495273302
12423570 1 17546156863051940379
12716758 59 18334565828982109105
12897270 3 18260552268003529014
12932764 1 18408044013285864507
15310529 11 17531259334893471314
15775835 57 17968098560172968109
16945 1 18410009897211096569
17357990 137 16226313812138593404
20201158 50 18272929418826355318
20645476 183 16877932837447765499
20653085 51 16515685485849738503
20711978 78 17489023889225141696
20711985 344 17771922531888943008
22802520 49 18334296465660237803
230 275 10953451938451717978
23552423 10 18187077390618908699
23559900 14 18196358244548741242
2748010 2 18193551401119899163
29004967 10 17346593101423333784
369184 2 18413668015441280265
5084963 1 17531516582091481923
8030462 33 18186803573484562094
81228 2 17487063254145890248

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.24
1.45
1.15
0.76
0.03
-0.22
-0.88
-1.58
-0.24
0.2
0.44
-0.02
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.773

>  <PUBCHEM_SHAPE_VOLUME>
123.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
