10229
  -OEChem-10201916033D

 25 27  0     0  0  0  0  0  0999 V2000
    1.5393    2.9004   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -0.6709    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.5252    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.4916    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.7778    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    1.7574    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    1.8983    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -1.6119   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    0.3830    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -2.0127   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -1.4225   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -0.8613   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -0.1391   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    2.8962    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -2.8547   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.6401   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    1.2663    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    1.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -2.9884   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -2.2818   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886   -0.9292   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    0.0132   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    3.6750   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10229

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
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
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
6 2 3 4 5 6 7 rings
6 2 4 8 10 12 14 rings
6 3 5 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>
3

> <PUBCHEM_CONFORMER_ID>
000027F500000001

> <PUBCHEM_MMFF94_ENERGY>
51.2483

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.346

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408880754736009077
10967382 1 18266740366557449670
11132069 177 18411131403355930378
11471102 20 18410288125345492807
12032990 46 18339084795717959270
12251169 10 18341902874606596059
12382932 28 18340484452624227722
13140716 1 18266740370873516425
13221675 6 18410575080489677783
14144814 61 18411700963279941891
14648413 74 18335984284670471473
15001771 113 18412550885678574473
15196674 1 18410575063193595143
15375462 189 18187931620938525643
15442244 35 18340208492485699865
15536298 74 18271807972985208344
16945 1 18410575089090064421
17990270 104 18409727391262938778
193761 8 17906452478162326534
19591789 44 16751012125375335289
200 152 18059563707695266519
20201158 50 18409165510951728259
20559304 39 18410578421889604180
20645477 70 18264479758425509311
21267235 1 18410865330016294699
21501502 16 18339083799628158621
221490 88 18263933304866692843
22721475 48 18410296895420804207
2334 1 17906453577483803393
23402539 116 18198328572678311167
23463225 33 18410012109034961830
23552423 10 18337110189004000629
23559900 14 18124308312579650498
2748010 2 18195523688524657070
3071541 12 18267026231128328628
3071541 158 18333449841548880836
335352 9 18266740169205297277
34934 24 18337943489773806506
5104073 3 18411136918025458411
528886 8 18411695474243165850
63268167 104 18410016532961988217
7364860 26 18341331209748104944
81228 2 18051142388738881034
8809292 202 18260553333187560851
9709674 26 18410578422090791823

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.38
2.54
0.61
1.23
0.89
0
-1.82
0
-0.82
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.477

> <PUBCHEM_SHAPE_VOLUME>
159.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$