9378
  -OEChem-06042102333D

 23 23  0     1  0  0  0  0  0999 V2000
   -1.8697   -1.6053    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    1.5776    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.0360    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573   -0.5156    0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    0.0941   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    0.0791   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597   -0.2017    0.3851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1206    1.2521   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -1.1087   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    1.2373    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.1234   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    0.2288    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    0.0496    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    1.0708   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.6374   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    0.2896    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    2.1833    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -2.0297   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    2.1578    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -2.0517   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -1.7639    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    1.8758   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    0.9320    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9378

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
12 0.66
13 0.08
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.4
22 0.5
23 0.45
3 -0.53
4 -0.57
5 0.14
6 -0.14
7 0.34
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
3 2 4 12 anion
6 6 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000024A200000002

> <PUBCHEM_MMFF94_ENERGY>
22.143

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.585

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060140920871028838
10608611 8 18411135844410435357
10980938 120 18272091578212911430
11062470 55 18272932712965862531
11471102 20 18341891879363750228
12162725 195 18413111671232209561
12251169 10 18408322215413118998
124424 183 18333729117512670753
12500047 106 18335135388774290723
13380535 76 18411982476922161015
13922767 16 18272647952624221536
14144814 61 18410577262454169145
14252887 29 18343590616286481446
14325111 11 18412265025803829693
15219456 202 18339923714457501685
15775835 57 17060335240552356486
18186145 218 18199477579930926341
19422 9 12540708011057079857
200 152 18060126657659049053
20201158 50 18409732854482574674
20279233 1 18408046212246069787
20361792 2 15357695335697233167
20528008 55 18408601487398693407
20645464 45 18335422361509541943
20645477 70 18059292037432924502
20871998 22 17913777120190541718
21293036 1 8574712416681651752
21501502 16 18116719714550880510
23402539 116 18411692210779911231
23402655 69 18201432541759892005
42 15 18260832600719373017
57812782 119 18411419514362925365
69090 78 18413105087327101599

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.27
1.39
0.75
1.9
0.06
0.05
0.4
-1.25
0.05
-0.05
-0.02
-0.06
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
505.04

> <PUBCHEM_SHAPE_VOLUME>
139.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
