92231
 OpenBabel05082101313D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.3272   -2.4293   -1.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -0.6414    0.6835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0876   -0.9134   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    0.3289    0.7806 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4462   -0.3709   -0.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1500    0.9212    0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5572   -1.4477   -0.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0505    1.6912    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -2.0098    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -0.8157   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.7971   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -0.6838   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    2.1450   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    2.2109    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -2.1782    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    3.3960    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -1.1565    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    0.3284    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -0.2844   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.8854    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    2.4168    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    1.7608   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -2.1105    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -1.8249    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -2.9718    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    0.1472   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -1.5608   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -1.0585   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    1.4256    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    1.0935   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -1.0114   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -0.8231    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    3.1525   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    1.5832   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.4827    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -2.8377    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -2.8341    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -3.0497   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    3.4576    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    4.3300    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  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 17  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  6  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  1  0  0  0
  7  1  1  6  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92231

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.09
13 0.14
14 -0.28
16 -0.3
17 0.1
18 0.1
2 -0.19
3 -0.19
38 0.4
39 0.15
4 -0.19
40 0.15
5 0.09
6 0.14
7 0.28
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 9 10 hydrophobe
5 5 6 7 11 12 rings
7 2 4 5 6 8 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
0001684700000002

>  <PUBCHEM_MMFF94_ENERGY>
61.3039

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266182716667641649
11578080 2 17273673533962870377
12382932 28 18339640027831167976
12423570 1 8111638190643094293
12524768 44 18197501718506580263
13140716 1 18338796689490864754
14178342 30 18413668019562727024
14251711 518 18191871123792870402
14817 1 15941181035120039051
15076042 46 17688874137867447576
16945 1 18198344159214562542
193761 8 18410577314073404705
19868273 325 18339082588067573108
20510252 161 17550099260751660072
20525323 117 18341041922236205018
20645476 183 17175209810209188807
20645477 70 18123466348560375223
21501502 16 18336826390233691948
22802520 49 18055647109279161518
2334 1 18410294692097326170
23388829 49 18199172061300050696
23419403 2 16239756471633319176
23557571 272 18127115399676429186
257057 1 18264188271252251747
2748010 2 18413102862222649956
34934 24 18338798901272583696
7364860 26 18198068169016804921
7832392 63 18342466906591459465
81228 2 18052250691922157832
8272917 22 17979087299263518155

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.84
3.34
1.07
1
1.41
0.13
-1.37
0.17
-1.14
-0.29
0.23
-0.37
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
679.613

>  <PUBCHEM_SHAPE_VOLUME>
185.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
