10817
 OpenBabel05082101303D

 22 22  0  0  1  0  0  0  0  0999 V2000
    2.7199    0.1338   -1.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -0.3649    0.0078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6916   -0.2081    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    1.0651   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.3353    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    0.0843    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448    0.3622    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    1.2113   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -1.1890    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658    0.2406    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -1.4248    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    1.9550   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -2.3340    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    0.0315    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.4491    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    0.1684    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    2.2083   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -2.0748    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -0.5708    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    1.1786    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    0.2367   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.1917   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  1  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10817

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
12 0.15
13 0.15
17 0.15
18 0.15
2 0.42
22 0.4
3 -0.14
4 -0.15
5 -0.15
6 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00002A4100000001

>  <PUBCHEM_MMFF94_ENERGY>
24.1423

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410849997024733081
11062470 55 17132112450867634857
12932764 1 18060417993158166351
14325111 11 18411135805755359433
15310529 11 16443062807148905685
16945 1 18408886235050747825
193761 8 17689436409479637203
20645464 45 18060128864818675274
20645476 183 17676781958098902406
20653085 51 16415212126199038705
21040471 1 18337953381062253738
23235685 24 18409446973138203253
23402655 69 18122887765358533205
23552423 10 17825955002641145933
2748010 2 18122342642996081717
29004967 10 16559032692403355386
369184 2 18271514347355989962
5084963 1 18189055291815136082

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.68
1.24
0.86
0.31
0.11
-0.01
-0.48
0.25
0.34
0.02
-0.68
-0.06
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
407.792

>  <PUBCHEM_SHAPE_VOLUME>
117.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
