5702835
  -OEChem-05042401253D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.4845   -1.8384   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    2.0858    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.4904   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -2.5235   -0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    0.5345    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548   -0.7882   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    0.7940    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.5110    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.1488   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -0.1623   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.1644    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -0.2150    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.6125    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    2.6893   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    2.5553    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -2.1874   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -0.0334    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    1.9465    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    2.1679   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    2.7334   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    3.7163   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    0.3179   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5702835

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 0.08
11 -0.15
12 -0.14
13 0.71
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
22 0.45
3 -0.53
4 -0.57
5 0.03
6 0.08
7 0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 acceptor
6 1 5 6 7 12 13 rings
6 5 6 8 9 10 11 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>
005704B300000001

> <PUBCHEM_MMFF94_ENERGY>
50.2831

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17616250287004559573
10608611 8 18413385449764812344
10967382 1 18051132493012956976
11206711 2 18411702097008695092
12032990 46 18194124250878401419
12138202 97 18263359192229628029
12730499 353 17613717021242753861
13380535 76 18197211456121727663
161256 15 18126564758898733416
16945 1 18410571781854372858
17844478 74 18262531384680828195
193761 8 18267022756599999979
19973954 147 18411702122979062504
20510252 161 18271525394201786144
20871998 184 18202568409869045271
21501502 16 18339368564481382680
21524375 3 17972034739150231609
2334 1 18051413169205008291
23402539 116 18342167874173324343
23402655 69 17981028727297125821
23552423 10 18262237849462336842
23559900 14 18127976309498333470
241688 4 18266178516352994393
25 1 17833264225425759045
2748010 2 17979366261045706319
528886 8 18195522597750962296
54173680 148 18411420579346224146
6333449 129 18338797810282331613
81228 2 18336260253847372353
8809292 202 18336269032423071042

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
4.68
2.66
0.67
3.15
0.28
-0.03
-0.37
-0.28
-2.47
-0.32
-0.12
0.18
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.371

> <PUBCHEM_SHAPE_VOLUME>
144

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$