81984
 OpenBabel01122615033D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2124   -0.1052   -0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    0.0123   -1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881   -0.0023    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    0.0092   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -1.2162    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    1.3098    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    0.0031   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -1.2069   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    1.2089   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -1.2114    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    1.2044    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.0057    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -1.1905    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -1.2705    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -2.1469    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    2.1668    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    1.3638    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    1.4290    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -2.1490   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760    2.1548   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.9714   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -2.1536    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    2.1431    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -0.0093    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81984

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.15
11 -0.15
12 -0.15
19 0.15
2 -0.57
20 0.15
21 0.4
22 0.15
23 0.15
24 0.15
3 0.34
4 0.42
7 0.09
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0001404000000001

>  <PUBCHEM_MMFF94_ENERGY>
34.629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.385

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17386006212502086550
11471102 22 18410583898263141730
12138202 97 16516783927819992695
12696612 119 18410582798735825772
12932764 1 17203608198753442344
13839132 238 13829864486359698290
14128692 85 11819286584637688352
15775835 57 17346883355286784880
16945 1 18130519616197715176
200 152 18271794761771372615
20201158 50 18186799166906301314
20279233 1 17676201377378181194
20281407 28 17167867443558059042
21028194 46 16272212955072945647
29004967 10 18333731299741023048
305870 269 15338017255640565350
3248919 1 18335423473663387528
369184 2 18411980265097912377
5084963 1 17894911871004579152
77492 1 17704065213781117342
8030462 33 18343026600817108956
81228 2 16009021727361736077

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.75
1.39
1.18
0.48
0.03
-0.23
-0.02
0.91
0.33
0.33
-0.78
-0.02
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
486.544

>  <PUBCHEM_SHAPE_VOLUME>
135.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$