92222
 OpenBabel05082101313D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -3.0722   -1.6197   -0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    1.4209    0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    1.1021   -0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    0.6541   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -1.8245   -0.7324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -0.6870    1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.8416    0.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0258   -0.2111    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -1.1442    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282    1.1482    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.7052   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    0.4600   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.5873    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    0.6607   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    0.0173    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -1.6402    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730   -1.1702    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -2.2083    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    1.8812    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    2.6527    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -1.4969   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -2.6908   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -2.5138   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    2.2769   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537    0.3276   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92222

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
6
19
10
14
15
8
5
4
17
7
13
18
3
20
9
16
12
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.15
11 0.08
12 0.66
13 -0.15
14 0.08
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.36
22 0.36
23 0.45
24 0.5
25 0.45
3 -0.53
4 -0.57
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
3 2 4 12 anion
6 8 9 10 11 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
18

>  <PUBCHEM_CONFORMER_ID>
0001683E00000006

>  <PUBCHEM_MMFF94_ENERGY>
29.6807

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18343308075962416784
13299463 15 18130513014870184002
15775835 57 17822015280806765756
16945 1 18116724112454992810
18186145 218 17822007567161572487
20201158 50 18130784516974914250
20361792 2 14764629685787073080
20645476 183 18041838403171071819
20653085 51 17676499306295455473
20711985 344 16341754785129036232
22802520 49 18200324220637090522
230 275 17603589621111452656
23402539 116 18337942463735396248
23552423 10 18335980848702195339
23557571 272 18271526497792070546
23559900 14 18200303335113301434
2748010 2 17256242073746631555
353137 74 18260547861277438657
369184 2 8214131946049416179
7364860 26 18340483353566391050
81228 2 16271094683017478706

>  <PUBCHEM_SHAPE_MULTIPOLES>
259.66
5.17
1.73
1.1
0.82
0.11
-0.08
-0.54
-1.48
0.21
-0.1
-0.58
-0.01
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.98

>  <PUBCHEM_SHAPE_VOLUME>
146.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
