5317238
  -OEChem-06042102453D

 27 27  0     0  0  0  0  0  0999 V2000
    3.7738    0.4519    0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -1.5442    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699    1.1659    0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -1.7061   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -0.2100   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -1.1120    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.1501   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -0.6539    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892    0.7061    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -0.6872   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    1.6080   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    0.0749   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0443    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -0.5322   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257    1.2441    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -2.1749    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.8860   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -1.7495   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    2.6696   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    1.1328    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221   -0.7278    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -0.3605   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0834    0.9678    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469    2.0323   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    1.6711    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664   -1.0545    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    2.1308   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317238

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
22
13
25
3
20
2
19
10
14
4
18
6
17
21
24
9
16
5
7
11
8
12
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.18
11 -0.15
12 -0.14
13 0.28
14 0.71
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
26 0.45
27 0.45
3 -0.53
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0051227600000001

> <PUBCHEM_MMFF94_ENERGY>
32.9292

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260545598167537157
11128504 68 14405181807454177032
11132069 177 18260271815392649685
11401426 45 18114179726969226541
13214271 11 18413387640234705999
13897977 58 18410575097669508036
14123238 8 18408040728020933346
15048467 5 18201721730276385129
15196674 1 18410575059036050742
15501527 16 18413390933978996552
18522853 276 18409167705753947540
200 152 17632289065172041661
20510252 161 18341897350962291849
20645477 56 18410011022339677141
20645477 70 17631454471385647246
21637258 2 15285939017237006737
22485316 2 18409448063775306643
23272321 79 18336265747263563420
23402539 116 18261386771448586958
23402655 69 18060417997822255860
23557571 272 18271816743202821502
23559900 14 18339923706400693622
2916195 48 18271799177388175632
300161 21 18261105253516772517
3545911 37 18410857638167256356
4214541 1 18409730638479650060
42788 4 18411418427952444848
449060 50 18411136927053079740
5104073 3 18336549317672586434
542803 24 14764630819874606410
77779 3 18411139100185270478
9709674 26 18409175402240792630

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
11.96
1.55
0.63
12.28
0.01
0
2.69
1.44
-0.69
-0.02
0.04
0
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.367

> <PUBCHEM_SHAPE_VOLUME>
163.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
