90978
  -OEChem-04152409013D

 40 42  0     1  0  0  0  0  0999 V2000
   -0.8425    2.8322   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -0.6776   -0.0254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4804    0.4627   -0.5329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5495   -1.3367    0.7030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8856    0.0300    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -1.0633    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -0.3064    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -1.9501   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -2.4215   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.0656    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    1.8899   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.9545    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -0.0802   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    2.1840   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -1.3277    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.2554   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    0.4427   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -1.6741    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -0.2608    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -1.9624    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -2.7442   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.7338   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -2.5656   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -3.3878    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.3300    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.0083    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    0.4663    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    1.8855    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    1.2176    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.6499   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    0.9128   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.5641   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.3847   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    3.1015    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -2.3392    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817   -1.0588    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -1.3631    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    0.3626   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    0.1539   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -1.2555   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90978

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
5
3
4
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
14 0.06
3 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 5 12 13 hydrophobe
3 7 15 16 hydrophobe
6 2 3 7 10 11 14 rings
7 2 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0001636200000006

> <PUBCHEM_MMFF94_ENERGY>
73.0738

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.408

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18263377918271214180
10863032 1 18196922482000249298
10967382 1 18338512040332783861
12382932 28 18267858570136463072
12423570 1 7984847440545600423
12491281 212 18341904008034915545
12524768 44 18341055206548933070
12696612 119 17976824507974043880
13024252 1 16588022407159514162
13140716 1 18410576222845315034
13172582 1 18411140203627829899
14251711 518 18122908887110557570
144361 1 17834658766898961387
15076042 46 18189053092945010826
15775835 57 18259982690815401670
16945 1 18409450245676604890
19868273 325 18337685216300132278
20511035 2 18263094356014081757
21130352 189 18409160021978015352
21501502 16 18120650489994776234
22802520 49 18199769006220508350
2334 1 18194122047353865518
23402539 116 18199727216130793487
23419403 2 16330684051551547855
23493267 7 16878513314962150937
23559900 14 17767404583667802606
2748010 2 18267026235280403510
3060560 45 18197189543673552175
5084963 1 17988629758010005291
528886 8 18342465802668624739
63268167 104 18335413625240165241
74978 22 18411703226706614246

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.69
2.6
1.19
0.32
0.76
0
-0.14
-0.08
-0.11
-0.1
0
-0.22
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.378

> <PUBCHEM_SHAPE_VOLUME>
184.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$