5897
  -OEChem-05052413173D

 30 32  0     0  0  0  0  0  0999 V2000
    3.9994   -1.6610   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490    0.6313    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -0.5281   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    0.7006   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -0.9751   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4253   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581   -0.5742   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.9014   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   -1.5343    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320    1.2817   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.6365   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    1.8619   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948   -0.6708    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138    0.7230    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -0.4741    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -0.0545    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -2.2921    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -2.2930   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -1.5515    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.8549   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -2.6093    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    2.3594   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    2.8002    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019   -1.0795    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837    1.3747    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.5503    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    0.5168   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002   -0.9391    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651    0.5610    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5897

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.15
11 -0.15
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 0.06
2 -0.55
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
3 0.29
4 -0.14
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000170900000001

> <PUBCHEM_MMFF94_ENERGY>
58.6364

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.536

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342452660285087351
10968037 39 18408888451681166628
11315181 36 18202569484212067616
11401426 45 18412823585968300092
12032990 46 18410294726388447225
12236239 1 17822010900335561104
12403259 226 18340481296403845041
12715332 25 18059575844998824183
13140716 1 18339932622863459809
13288520 33 18411983559116288878
13675066 3 18271522086781529824
13690532 89 18410575093258307761
13862211 1 18410569587163345574
14115302 16 17822302313539748678
14251731 8 18408040697608119764
15042514 8 18266462203782019083
15099037 51 18409729564706281639
15196674 1 18410575123344379205
15442244 35 18411139164356767201
15536298 74 18342174522313394808
16945 1 18050568748902087973
17804303 29 18412265059963276801
17834072 33 18409169952290712916
17834072 8 18408035204603417717
1813 80 17458065945845094206
18186145 218 17458617960432023141
18522853 276 18342739619576208912
19141452 34 18202001057574249487
200 152 17989484134848763055
21029758 11 18342736321094307017
21267235 1 18410301327774540043
21279426 13 18194119607849378119
221490 88 18191030203640292227
2297311 6 18272663320528799268
23175994 123 17346602979837688784
23366157 5 17898003783818243148
23402539 116 18272082799083324855
23463225 33 18409730672670661420
23559900 14 18342734161200634376
23622692 118 17915167147437527047
296302 2 9727641604921785185
3004659 81 18187930535192884294
335352 9 18410573985911269205
34934 24 18338230470877615019
4214541 1 18410856551134517345
4463277 17 18410294726995316540
5104073 3 18411982502533352809
559249 180 18335134246249881450
69090 78 18273210924057767151
7364860 26 18196653115038064704
77779 3 18409450305747988288
8809292 202 18261115231142786115
9709674 26 18192150627564208595
9981440 41 17255118372615936840

> <PUBCHEM_SHAPE_MULTIPOLES>
339
10.15
1.82
0.61
7.01
0.16
0
-2.06
0.01
-0.35
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
751.211

> <PUBCHEM_SHAPE_VOLUME>
183.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$