67155751
  -OEChem-04192408393D

 22 23  0     0  0  0  0  0  0999 V2000
   -3.2091   -0.1740    1.1072 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    1.6661   -0.0014 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -0.1923   -1.0725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    2.3160   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -2.2758    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.7621   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    0.5488   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -0.8216   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    0.0366   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    0.9518   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -1.4271    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.4515    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -1.2816   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    0.3373    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.9954    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.3690    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -2.7472   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    2.5262    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -2.3461   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    1.7102    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -0.7199    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    2.7235   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  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
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67155751

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 0.05
11 0.62
12 -0.15
13 -0.15
14 1.16
15 -0.15
16 -0.15
17 0.37
18 0.15
19 0.15
2 -0.34
20 0.15
21 0.15
22 0.45
3 -0.34
4 -0.53
5 -0.57
6 -0.55
7 0.03
8 0.12
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 donor
1 5 acceptor
1 6 donor
6 6 7 8 9 10 11 rings
6 7 8 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0400B72700000001

> <PUBCHEM_MMFF94_ENERGY>
36.8604

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.396

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16177070793242407151
10608611 8 18411697716448280768
10967382 1 18410855447570353006
11132069 177 18412819209866072056
11471102 20 18410006607181803812
12032990 46 18408892836257382194
12251169 10 18410293622929985914
12382932 28 18412262878298972408
12491281 212 18340778095280074904
13140716 1 18410856611564688322
13221675 6 18409730638664441810
13296908 3 18186805785434800842
13380535 21 18338808908820598910
13380535 76 18412260636315916494
13581323 91 18114468936876166546
13897977 150 18340203098096453224
14144814 61 18410575076321116304
14325111 11 18410855451733607396
15196674 1 18410855447264371916
15309172 13 18340774758027357619
15442244 35 18266456517007403234
15536298 74 18343582945653959534
15775835 57 18341898484685919160
16945 1 18410575050635812342
17804303 29 18339647737719463670
17844478 74 17967540064258985477
18186145 218 18271812289358684652
193761 8 17834114530033691572
200 152 18130780201107749535
20201158 50 18412824677243577102
20510252 161 18272090452731351424
20588541 1 18413392020906207758
21267235 1 18410301319453760678
21501502 16 18338797948074596046
2334 1 18194401319329072302
23402539 116 18271233954711090004
23402655 69 18342164541136349445
23463225 33 18408323302430176500
23493267 7 17530961337288628681
23559900 14 18343024428671537100
2748010 2 18267306606767225054
335352 9 18194682562366863486
353137 74 18337105666319191408
5104073 3 18410292497675013416
528886 8 18411412934325412954
53812653 166 18271242832783063184
63268167 104 18413390942552912072
6333449 129 18340485672384461534
69090 78 18342735238878521431
7364860 26 18269836424483825310
8809292 202 18334299781697114114
9709674 26 18342741806131586494

> <PUBCHEM_SHAPE_MULTIPOLES>
290.73
5.91
2.04
0.69
0.96
0.06
-0.01
-0.44
-0.05
-0.22
0.01
-0.29
0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.543

> <PUBCHEM_SHAPE_VOLUME>
156.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$