65127
  -OEChem-05102403143D

 29 29  0     1  0  0  0  0  0999 V2000
   -3.6436    0.1496    0.0503 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    1.0408   -0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -2.5830   -0.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -1.6185    0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    0.8449    1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    2.8583   -0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    0.2820   -0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.1449    1.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959   -1.3866   -0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5666    1.1698   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.2703    0.0857 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6849   -0.8224   -0.3727 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2198   -0.3122   -0.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9117    0.6559   -0.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7651    1.4896   -0.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1567   -0.6428    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -1.3260    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -0.9894   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -0.3688   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    0.9943   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    1.4179   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.5495    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -1.6605   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -2.5507   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -2.5487    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.7286    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    2.8973    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    0.1424    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215   -1.6966   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65127

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
17
30
36
34
39
5
29
21
32
15
38
13
22
35
19
8
7
4
28
18
10
25
12
26
11
33
6
14
3
16
24
31
27
2
20
23
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 -0.55
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000FE6700000001

> <PUBCHEM_MMFF94_ENERGY>
2.3417

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.153

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410575067683812782
10608611 8 18334294288423224093
10980938 120 18411420622016211886
11471102 20 18409727339770784629
11615757 297 18343027700671381257
12346645 6 18410856581436516076
12654215 9 18261952955675899508
13380536 305 18337962280740887044
13922767 16 18409727348323782740
14123255 52 18049445043529043620
14144814 61 18343303660867983211
14251717 144 18410570716882039527
14325111 11 18410012178060224877
14415576 193 18409450301690495621
15442244 35 18339364041706688169
15501101 241 18187366523506445236
16945 1 18335133224316359102
18186145 218 18272663345760422223
19050596 39 18202568371683779451
200 152 18201430385944544839
20279233 1 18113623365759576171
20606313 2 18409448068296848102
20645477 70 18409444752714354335
20671657 1 18339366391328118908
20871998 22 18125444107758736598
21524375 3 18053949738272399564
21639500 275 18339354279330544093
21730867 7 18408042918027032023
221490 88 18335710493448593739
2255824 54 18410862079005282414
22854114 111 18412546522049589997
23402655 69 18412262818217085045
3060560 45 18201158763243438750
5104073 3 18410855469187771067
581208 293 18410290345527047669
6333272 397 18266177425331177971
633830 44 17530965782790529607

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
7.6
2.16
0.91
8.1
0.24
-0.33
0.35
-0.71
-1.69
0.33
0.23
0.12
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.087

> <PUBCHEM_SHAPE_VOLUME>
169.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$