7735
  -OEChem-04252411043D

 26 26  0     0  0  0  0  0  0999 V2000
    3.7175    0.4433    0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093   -0.4649   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.2685    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    0.2738   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -1.0727    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -1.3912   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    1.3968    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    1.0785   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -0.5875   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.5924    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -0.1826    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    0.1870   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.0607    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.8848   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    2.3383   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    1.5553    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -2.3328    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -1.5500   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    1.0669   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.8892    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.6410   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -1.5396    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    1.5258   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    0.6828    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    0.4522    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046   -0.5094   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7735

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
5
7
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
10 0.28
2 -0.68
25 0.4
26 0.4
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001E3700000001

> <PUBCHEM_MMFF94_ENERGY>
12.3483

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410577270801439086
10857977 72 18409722954714683417
11062470 55 17489870440206114240
12032990 46 18410582772707585103
12932764 1 15841257160657926414
14325111 11 18411419470980781192
14993402 34 18408042918032280886
15310529 11 15051737434649237446
16945 1 18260277334114304013
193761 8 17761775473798414341
20201158 50 18335140882100843851
21040471 1 18337955713340278245
21293036 1 18408322193932981870
23235685 24 18410288099253889992
23402539 116 18342446028739297574
23402655 69 18194100942908499261
23552423 10 18042969972149388774
2748010 2 18121222235988433294
29004967 10 18335426725006384697
5084963 1 18342739602554517305
528886 8 18411695495612403330

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.1
1.37
0.65
0.02
0
0
-0.02
0.03
-0.01
0
0.01
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
373.65

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$