7016
 OpenBabel05082101303D

 33 34  0  0  1  0  0  0  0  0999 V2000
   -0.9442   -2.0512   -0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005    0.1150   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    0.2184    0.3216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5879    1.3928    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -1.1195    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    1.4609   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    1.2924   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -1.2156   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    0.0595    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.0238   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    1.5453    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -0.9693    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    0.2952   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -0.0037   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    0.2853    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    1.5924    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    2.2644   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -2.0757    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -1.0659    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    1.4564   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    2.3797    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    2.1936   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    1.2504   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -1.4049   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -2.0685    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -0.0176   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    0.1695    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546    2.4298   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    1.6678    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   -1.8514   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.0066    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.2394   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    0.3674    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  1  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7016

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
9
8
4
7
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
12 0.06
3 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 4 5 7 8 9 rings
6 3 6 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00001B6800000005

>  <PUBCHEM_MMFF94_ENERGY>
16.9279

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570691033354632
10922523 26 18412265008486804110
10967382 1 18410573967982131466
10980938 120 18335984181891780730
11132069 177 18410568487767574120
12251169 10 18410007741332666688
12932764 1 17846495988782373880
13221675 6 18409448093961306114
13380535 21 18410022043357478032
13380535 76 18411698776993986022
14144814 61 18410856546865755080
14325111 11 18410575067552041361
14897335 6 18411132550149114996
15196674 1 18410293605391413960
15219456 202 18411984649985240908
15309172 13 18341339915857674259
15442244 35 18193838141763295098
15536298 74 18413671301370836498
15669948 3 18270397316583136798
15775835 57 18408328769538643336
16945 1 18268707384264292632
17802600 8 18410003338664387512
18186145 218 18270403767492198420
200 152 18130776867975699013
20201158 50 18413107242851811050
20510252 161 18201441350510982433
20528008 55 18412538829800203045
20645477 70 18411134697538149031
20871998 184 18200599210619606743
21267235 1 18409739460210919098
21501502 16 18410293622666352132
23402539 116 18201428169324903149
23402655 69 18340480080527115453
23463225 33 18336264561446082966
23552423 10 18260829340512180106
23559900 14 18271803463775897770
2748010 2 18410576145567545437
5104073 3 18409449184909380512
53812653 166 18342451556531187992
57096353 35 18265334078353357396
6333449 129 18410853269948197869
69090 78 18413101758394767543
7364860 26 18341894039827570262
93112 12 18410857667957694844
9709674 26 18411705399955168150

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.2
1.87
0.68
0.9
0.1
-0.01
-0.55
-0.06
-0.2
0.1
0
0.01
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
529.226

>  <PUBCHEM_SHAPE_VOLUME>
150.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
