146167
  -OEChem-04252403423D

 27 27  0     0  0  0  0  0  0999 V2000
    1.3663   -2.6701   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    2.0007    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -0.6413    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098    1.7802   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -0.0145    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    0.2749   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -1.3652    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    0.9914    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    1.2992   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -1.0573   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -0.3408    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    0.5960   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -0.5318   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -3.6557   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    3.3341    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    2.3192   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -1.8316   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283   -1.1675    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -1.1192   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    0.1917    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.6079   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.6079    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -4.6342   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    3.5512    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    3.5507   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    4.0058    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    0.4478    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146167

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.08
12 0.42
13 0.34
14 0.28
15 0.28
16 0.15
17 0.15
2 -0.36
20 0.45
27 0.4
3 -0.53
4 -0.57
5 -0.68
6 0.09
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
6 6 7 8 9 10 11 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>
17

> <PUBCHEM_CONFORMER_ID>
00023AF700000011

> <PUBCHEM_MMFF94_ENERGY>
53.5506

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410292523086087806
10608611 8 18335134272462998301
10967382 1 18410575093295250502
11471102 20 18410570687001819749
116883 192 17188403868248755687
12553582 1 17618226100783812683
13140716 1 18337669848849216051
13380535 76 18196932399422815500
13380536 305 18411142467312913124
14178342 30 18197205962911420993
14251717 144 18411416211380295407
14648413 74 18336545997947748001
15442244 35 17908425749684534969
16945 1 18410573946523119247
17990270 104 18265614277925455131
193761 8 17978229688456330442
20510252 161 16972806689368638920
20645477 70 18335695032177913655
21501502 16 18051405468513165406
21524375 3 18188489206609740552
2255824 54 18410858754383915093
2334 1 18122626316642639490
23526114 1 18122906430204752007
23530152 11 18266743665108430239
23552423 10 18340206297894542061
23557571 272 16616448880712110422
23558518 356 17468473072679272088
257057 1 17761485894218760530
2748010 2 18192161605289535966
3060560 45 18410854360748578710
33824 294 18409166640992454811
7364860 26 18411700950347339727
7832392 63 18052540967630073945
81228 2 17255403146210945634

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
5.01
3.63
0.58
4.91
1.75
0
-2.16
0.02
-2.26
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.722

> <PUBCHEM_SHAPE_VOLUME>
160.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$