6094
  -OEChem-04262421283D

 22 22  0     0  0  0  0  0  0999 V2000
    1.8265   -1.8317    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    0.3362    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.6955   -0.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -0.8092   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.3490   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -0.7166    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.5480    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    0.3092   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    1.5658   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -2.1503   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    0.7041    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    1.1791   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -0.5719   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    2.5054   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -2.9610    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -2.1888    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -2.3725   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.2262   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    1.7635    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.2778    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -1.6062    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    1.0174    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6094

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.14
11 0.14
14 0.15
2 -0.68
21 0.45
22 0.4
3 -0.62
4 -0.14
5 -0.14
6 0.08
7 0.17
8 0.42
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000017CE00000001

> <PUBCHEM_MMFF94_ENERGY>
30.2064

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410858720462052617
12524768 44 18341049635950229886
13380535 21 18338808891509042878
13380535 76 18411410747997505918
161256 15 18267590108973553436
16945 1 18409442609251223908
193761 8 17545319034949221940
20588541 1 18410856572756813100
21040471 1 18410852191689808596
23235685 24 18411974784566941120
2334 1 17833265702820428364
23402655 69 18195506144480611061
23552423 10 17972592466344059484
241688 4 17977383828706480488
2748010 2 18120928413176185548
29004967 10 18260269629064567225
5084963 1 17986659377386013059
528862 383 18334288734545142186
528886 8 18339354262129341880
53812653 166 18342735269032853032
63268167 104 18341607092846038849

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
3.8
1.95
0.68
0.18
0.73
0.03
-0.72
0.59
-0.13
-0.08
0.22
-0.04
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.227

> <PUBCHEM_SHAPE_VOLUME>
120.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$