7702
  -OEChem-09042104473D

 25 25  0     0  0  0  0  0  0999 V2000
    3.2074    0.3506    0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -0.0247   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    0.0743   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -0.1968    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    1.3206   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -1.0794   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -0.2626    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    1.4132    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -0.9869   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    0.2596    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -0.8680    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    0.8713   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -0.8646   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -1.1119    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    0.6375    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    2.2267   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -2.0561   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    0.6552   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -1.1082   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796   -0.3864    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    2.3868    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -1.9221   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -1.3613   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -1.5315    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -0.6087    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7702

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.08
11 0.28
16 0.15
17 0.15
2 0.14
21 0.15
22 0.15
3 -0.14
5 -0.15
6 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
6 3 5 6 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
00001E1600000001

> <PUBCHEM_MMFF94_ENERGY>
29.5739

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412265042730406823
11062470 55 11815897859672743035
11543360 7 15430329030973414038
12032990 46 18337111176931024158
12251169 10 18342178882021535843
124424 183 18186516601466592797
14252887 29 18343029860586718210
14943859 89 14261349150368431551
16945 1 18341885299225958908
17844478 74 18113615672982545405
19026448 5 15913317022723520860
200 152 18201990054695848479
20201158 50 18187367623287332027
20281407 28 17603307055075879395
20871998 22 18198632042251135910
21501502 16 18120938574984418231
23380061 451 17603862278304027115
23402539 116 14261346930255429009
23402655 69 18124855899535372589
23559900 14 7997678815063376806
2748010 2 18053656976174064452
53655031 270 18201441350368291041

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.86
1.25
0.75
3.09
0.23
0.01
-1.62
-1.7
-0.54
0.04
0.25
-0.03
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.223

> <PUBCHEM_SHAPE_VOLUME>
131.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$