58752105
  -OEChem-04262402133D

 22 23  0     0  0  0  0  0  0999 V2000
   -4.0175   -0.1844   -0.0451 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -2.9804    0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    0.2335   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    1.0308    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    0.7239    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -0.6235    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -1.6792    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    1.7422    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    0.0349   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -0.9093   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -1.3684   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    2.4290    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    1.4376    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    0.1132   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    2.7937    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -1.9372   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -2.1414   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    2.9182    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    2.9307   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    2.5158    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    2.2363    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -3.5710    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58752105

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 -0.15
11 -0.14
12 0.3
13 -0.15
14 0.19
15 0.15
16 0.15
17 0.15
2 -0.53
21 0.15
22 0.45
3 -0.57
4 -0.48
5 0.12
6 0.03
7 0.05
8 -0.15
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
03807C6900000001

> <PUBCHEM_MMFF94_ENERGY>
37.4481

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.32

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575097569092802
11471102 20 18338230471341611485
12423570 1 14080321583042142429
13140716 1 18266458895859895506
13380535 76 18408885135333788074
13897977 150 18338232781812567925
14251717 144 18411695504677085119
14325111 11 18410856516748392228
15775835 57 18342461438849872749
16945 1 18410855434500808825
17990270 104 18266177223425608051
19021347 11 18337670823727625122
193761 8 17762056944596286688
20201158 50 18408322164142562811
20645476 183 17751939148524420630
20645477 70 18340762625483335407
21501502 16 18193838141700030465
2334 1 17978511162937058507
23402539 116 18343008991888948078
23402655 69 18268698438649613141
23463225 33 18262796242724567018
23552423 10 18265336110089152687
23559900 14 17261874348395116854
2748010 2 18122066673856260142
2897 32 18338237067984136100
5084963 1 18131070441432196768
528886 8 18411132554248884163
53812653 166 18342452647447528440
54173680 148 18192996147816859786
63268167 104 18339082562318939905
7364860 26 18126002663538594734
7832392 63 17981327794164039657

> <PUBCHEM_SHAPE_MULTIPOLES>
264.12
4.61
2.51
0.59
1.31
0.43
0
-0.66
-0.1
-0.8
0.04
0
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.703

> <PUBCHEM_SHAPE_VOLUME>
144.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$