7678
  -OEChem-04192401143D

 20 20  0     0  0  0  0  0  0999 V2000
    1.9146    0.1040   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -0.0259    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -0.0160    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560    1.1960    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -1.2187    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    0.0164   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    1.2055   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -1.2091   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.0030   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -0.0552    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    0.8328    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.9271    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    2.1399    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -2.1696    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    2.1492   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -2.1453   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    0.0103   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -0.0070   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    0.7889    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -0.9982    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7678

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
10
11
12
2
13
3
4
6
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.06
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.2
3 -0.14
4 -0.15
5 -0.15
6 0.45
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001DFE00000001

> <PUBCHEM_MMFF94_ENERGY>
19.2313

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16128657448512001883
12716758 59 18341613681025203634
12897270 3 18413671322407868590
12932764 1 18411140238261757992
13024252 1 17748547047979047915
14325111 11 18409445852093716816
15775835 57 18040715822841198396
16945 1 18411411813428528531
20201158 50 17632578244935160854
20653085 51 16298103207022577639
21040471 1 18267293236639404369
21061003 4 16558755641300956290
23402539 116 18271230656076064316
23552423 10 18189048870759894353
23559900 14 18272364236381340826
2748010 2 17978212079195834011
29004967 10 16343985814354199098
3248919 1 17418380185783945112
369184 2 18413670209905830971
5084963 1 17385719214091860227

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.92
1.21
0.9
3.1
0.01
0.11
0.03
0.63
-0.89
-0.05
0.35
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.684

> <PUBCHEM_SHAPE_VOLUME>
116

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$