7711
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.2209   -0.0741    0.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715    1.5890   -0.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -1.7774   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -0.8485    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -1.0628   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.2503    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -0.5782   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    0.6181    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    0.2904   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    0.8886    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    1.2053    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -2.5631   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -2.2937    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -0.6609   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -1.7874   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -0.4521    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -1.0365   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    1.0839    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    0.5015   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    1.5651    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    1.8678    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7711

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
14
8
4
3
11
10
18
5
2
15
13
12
7
16
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.66
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.06
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 6 7 8 9 10 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>
00001E1F00000009

>  <PUBCHEM_MMFF94_ENERGY>
23.3119

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16226063166837735031
12897270 3 15913042153248223260
15076042 46 13407346314180169247
15775835 57 18131634478028440992
16945 1 18265332798595735291
17834069 17 18263666067653353107
19837323 101 16343437145325448571
20645464 45 17313101955850751824
20653085 51 18339642244050077749
20711985 344 12678642792475571954
21028194 46 18410852209022580610
21130352 189 18188487948352796542
22802520 49 14620528799809829301
23552423 10 17344907417291921663
25610 171 16226052154383508309
369184 2 17167854283815057355
5084963 1 18201149953911741779
63268167 104 18343017749000132336

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.03
1.55
1.24
0.56
0.07
0.01
-1.57
0.39
0.88
0.13
-0.5
-0.13
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.26

>  <PUBCHEM_SHAPE_VOLUME>
123.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
