5464207
  -OEChem-04162417493D

 35 35  0     0  0  0  0  0  0999 V2000
   -0.0001   -1.7465    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.2146    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    0.2145   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -2.1522    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -2.1522   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    1.8487    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    1.8486   -0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164    1.0493   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.0493    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   -0.1905    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -0.1905   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -0.5659    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.5661   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.8162    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    0.8162   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666   -0.8405    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.8407   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1923    0.6938    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922    0.6939   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    1.6486   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775    1.6849    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869    1.6490    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.6846   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -0.7768    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447   -0.8025   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   -0.7772   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447   -0.8021    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500    0.1283    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8015    1.6030   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4601    0.0902   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    0.1281   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8015    1.6031    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4601    0.0907    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -2.7381    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -2.7383   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5464207

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
5
12
7
9
3
11
2
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.2
10 0.28
11 0.28
12 0.12
13 0.12
14 0.56
15 0.56
16 0.15
17 0.15
2 -0.36
3 -0.36
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.57
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 18 hydrophobe
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
5 1 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0053608F00000001

> <PUBCHEM_MMFF94_ENERGY>
25.3619

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16415479341811032163
10906281 52 18338535087106162688
10968037 39 18412825794066819501
11401426 45 18411136952305977078
12011746 2 18273216404615189808
12236239 1 17967249815043806330
12815109 37 18410575084663098405
12838862 33 18338781373416187489
13533116 47 17560238016221791207
14251764 18 18409445899786847323
15048467 5 18410573989446548356
15196674 1 18410575084663644070
17834076 25 18342457045098367876
20281389 69 18187081732762526509
20681677 155 18261109694734938299
21150785 3 16558747927534586605
21267235 1 18410582785539544579
21279426 13 18121779431329367069
23402539 116 18411132580483061118
23559900 14 18270955851273521088
293599 30 18410573989451888111
300161 21 18410853261152703831
335352 9 18410855490303956420
34934 24 18410852165888791426
350125 39 18410292514507430060
3545911 37 18411136935104878948
4325135 7 18407761430777518228
4340502 62 16443064989119068586
4463277 17 18410575084663260805
5104073 3 18335699511137629728
5486654 2 18412548730174431150
59755656 215 18412829066689591244
59755656 520 17095239245782456306

> <PUBCHEM_SHAPE_MULTIPOLES>
359.64
15.82
1.84
0.59
0
0.48
0
-5.97
0
0
0
0
0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.019

> <PUBCHEM_SHAPE_VOLUME>
212.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$