3239185
  -OEChem-05102423413D

 21 21  0     0  0  0  0  0  0999 V2000
    3.8330   -1.2743    0.7478 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -0.0236   -0.8346 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.6083    0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    1.0858    0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7774   -1.1980   -0.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -1.0824   -0.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.2580    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    0.4934    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    1.5086   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140   -0.8750    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    1.6263   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -0.7574    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    0.1350    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -0.5045   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    2.4026   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -1.8607    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    2.6029   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -1.6581    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -1.1050   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -1.8557   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -1.5967    0.4962 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  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  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
 14 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3239185

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
10 -0.15
11 -0.15
12 -0.15
13 0.54
14 0.96
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.34
20 0.37
21 0.4
3 -0.36
4 -0.57
5 -0.44
6 -0.39
7 0.09
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 6 donor
6 7 8 9 10 11 12 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>
00316D1100000002

> <PUBCHEM_MMFF94_ENERGY>
41.8397

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410286987137234067
11062470 55 11097852995086925795
11401426 45 18409725149321749609
11543360 7 15791738550035864907
11769659 78 18412539916247444465
11806522 49 18339076103036214735
12032990 46 18411702105709392619
13690532 89 18409727378589098291
13760787 5 17894634729507451872
14325111 11 18411699902301713401
14576447 43 18338229465955715551
14911166 2 18187364358811376583
14993402 34 18259704522952933439
15536298 74 18271523203731866392
16945 1 17603862316784828097
19026448 4 16774076254495068872
19422 9 18411985775456790941
200 152 18201431511273384103
20281475 54 18339643339277307194
21267235 1 18411708702726795031
21501925 9 18341040908476269184
221490 88 18046068430577296131
22485316 2 18411134719133960240
23402539 116 18410569557303965308
23402655 69 18261954046513333077
23463225 33 18336265656768264466
23532345 42 18340196475293858320
23559900 14 18412826876878560920
2748010 2 17973728270208096865
7364860 26 18198343064304539312
8809292 202 18115873069555719059

> <PUBCHEM_SHAPE_MULTIPOLES>
250.98
7.87
1.46
0.69
0.57
0.26
-0.01
-2.87
-1.08
-0.41
0.03
0.21
-0.05
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.359

> <PUBCHEM_SHAPE_VOLUME>
142.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$