192878
  -OEChem-03122001343D

 23 22  0     1  0  0  0  0  0999 V2000
   -0.6540   -2.3486    1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -2.7533   -0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    1.4231   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    1.7301   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    0.0893    0.3245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -0.5468   -0.5447 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0298    0.2333   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    0.3847    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -1.9811   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    1.0248   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.2327    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    1.5118    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.6000   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -0.2616   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    1.2298   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    0.8658    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -0.5903    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -0.1598    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    1.3850    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    2.3802    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583    0.7156    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    1.8047    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -3.2788    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
192878

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
22
42
31
52
12
6
25
40
13
21
51
47
44
19
41
50
9
28
27
34
43
45
39
53
2
18
17
38
32
48
14
26
36
15
8
16
30
29
20
33
24
23
3
46
5
35
4
11
10
49
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.57
11 0.45
12 0.06
18 0.37
19 0.06
2 -0.57
23 0.5
3 -0.57
4 -0.57
5 -0.73
6 0.36
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 1 2 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0002F16E00000001

> <PUBCHEM_MMFF94_ENERGY>
14.0005

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.509

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339922593624128614
13380537 58 18268440211961292140
16945 1 18053941753690708967
1741750 31 18269833267535105064
18380122 1 18114475461443386961
19837323 101 18270676609811263554
20361792 2 8502368949198944321
20653085 51 16845575360987617392
20711985 344 17909536595472496738
20871998 184 18122069963812005206
21028194 46 18410288112212807344
21524375 3 18411407419339394010
23211744 41 18040995081878443993
305870 269 18268990899340296256
58734987 86 17907013972185274514
81228 2 17978219796735197818
81539 233 18336256843590520173

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
4.41
2.67
1.06
0.53
2.11
-0.01
-4.48
-0.5
0.41
-0.07
-0.31
-0.08
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.248

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$