31386
  -OEChem-10091909573D

 25 26  0     0  0  0  0  0  0999 V2000
    0.0027   -1.3725    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -2.1036   -1.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615   -2.1023    1.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -0.3536    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -0.3351   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    0.0536    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    0.0573   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884    0.0537   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    0.0583    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    0.8681    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.8741   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.8682   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    0.8752    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    1.2754    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    1.2830   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -0.2466    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -0.2449   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.2433   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -0.2395    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    1.1866    2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    1.1933   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    1.1872   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    1.1957    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.9103    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    1.9199   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31386

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.32
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.65
4 -0.01
5 -0.01
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00007A9A00000001

> <PUBCHEM_MMFF94_ENERGY>
25.8661

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17917704661413475641
10618630 7 8574438633669829272
11127187 94 13254799027613821909
12138202 97 17845649390862696894
12251169 10 15719111361656158220
12363563 72 9655576283778937736
12382932 28 16153707613395950581
12507560 40 16298099865516987084
12633257 1 15647321996926758833
12696612 119 15647058183124088318
12892183 10 15719111361661757773
13299463 15 14979672251425319894
13571099 52 18260823761650368991
13705890 14 14045739327009000108
13764800 53 18339374053322817915
14250199 8 16702018724776532481
15309172 13 18186522111434853917
15775835 57 18410846664035288996
17804303 29 14997120251096145129
17834072 14 13182738087933462118
1813 80 17409656450023896134
18186145 218 17917718993375905156
18522851 268 14979953691963547701
19765921 60 18341885260845618523
20281407 28 11242239749845184352
20361792 2 9655573015440499627
20653085 51 17203338826646477171
20671657 53 12319740262997916402
20871999 31 15913032249607825965
21524375 3 18410852165893825827
21713013 43 14189287201265762349
21731228 192 17749389282117253994
21731516 1 9295287257074575675
22802520 49 15985099751623427003
23382010 3 16773788220982088223
23402539 116 17632572739235681744
23402655 69 16271938090256982960
23419403 2 17402956189219894646
23557571 272 17415545773393021294
25 1 17774457009211854046
276578 36 18261111855208658178
3082319 5 15698001829319433344
4028521 119 17704352156399447537
5262128 65 15554451828975310768
549884 4 16917351402696920088
7097593 13 15719385127356639464
81228 2 17903925795973092210
90316 7 14707208777969650565
93112 12 15698001829330073849

> <PUBCHEM_SHAPE_MULTIPOLES>
300.8
6.47
1.64
1.56
0.06
0.8
0
-4.29
0
-0.01
0
0
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.481

> <PUBCHEM_SHAPE_VOLUME>
168

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$