795326
  -OEChem-06201303233D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.5770    2.1837    0.7604 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543   -0.4342    0.0548 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    2.5983   -0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -1.9277    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -2.0607   -0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.0556    0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -0.4826   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -1.4222    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    0.8685   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.9114   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    1.2798   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -1.0109    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -0.0679    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    0.3402    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    1.0178    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -1.2740   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    0.8936    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3246   -1.3982   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201   -0.3145    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    3.5050   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -1.4382    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -2.4780    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5758   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    0.7222    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    0.9581    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993   -2.1604   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455    1.7372    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -2.3381   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    3.5107    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    3.3160   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    4.5099   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6726   -2.3022    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   -0.7647    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753   -0.9812   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
795326

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 0.54
11 0.08
12 0.08
13 0.12
14 -0.15
15 0.19
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
3 -0.36
4 -0.36
5 -0.57
6 -0.55
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 13 15 16 17 18 19 rings
6 7 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000C22BE00000002

> <PUBCHEM_MMFF94_ENERGY>
79.5811

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17312825944114653024
10688039 33 17822571616954059524
10937287 8 17323811431387959428
11045977 3 17894636980255276067
11405975 8 18335986449339510379
12107183 9 17618504281203778667
12166972 35 18272932713377514664
12236239 1 18412824681158794730
12403259 415 17603857910469954327
12403260 363 18413107255937179537
12507557 5 18410290272644673753
12616971 3 18343581867490788895
13167823 11 18410854378076432795
13533116 47 18334576871200660755
13911852 28 18045774590490460946
14251764 18 18408884032260260114
14341114 176 18410296916853488250
14466204 15 18265048033826810120
14739800 52 17773305945567067280
14849402 71 18337111276253881424
15042514 8 17832136131570908098
15196674 1 18411982481433133193
15442244 35 18411136935606077884
17492 89 18264490761509775114
17844677 252 18409454682810331841
1813 80 17604719850646393846
18681886 176 18343295977235106346
19050596 39 18412829083890507283
200 152 18413385437011545303
20028762 73 18272083898601208535
20715895 44 18124596384605327721
21033648 29 17022889173335366213
21065198 57 18335140933529876539
21267235 1 18411707564507688042
21315763 129 18409446964854425277
21709351 56 18411130308307990863
21792934 111 18342452639527780049
23402539 116 18343575236182661631
23557571 272 16845304803764960633
23559900 14 18409444825385634115
345986 75 17752465596094164570
350125 39 18411418405908247012
351380 180 18408885135486411675
3680242 22 18341624710997352161
4214541 1 18410855426164101305
474 4 18042688492867668100
5104073 3 18340493356450142083
54446538 1 18412261727316321691
67856867 119 18341046419061929592
77779 3 18410857685285334927
9709674 26 18412553102130093231
9971528 1 17749390394608833308
9981440 41 17616248526263602256

> <PUBCHEM_SHAPE_MULTIPOLES>
395.03
12.92
2.68
0.71
5.63
2.27
0
-3.28
-1.81
-2.82
0.27
-0.01
0.03
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.747

> <PUBCHEM_SHAPE_VOLUME>
219.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$