88068
  -OEChem-10101916383D

 19 19  0     0  0  0  0  0  0999 V2000
    2.4696   -0.5876   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    1.3865   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309    1.6504   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101    0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    0.9255    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -1.3665   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    0.4840    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -1.8080   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   -0.8828    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    0.4602   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -0.2618    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    1.9939    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -2.1229   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -2.8720   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -1.2397    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    0.3058   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -1.1958    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174    0.3058    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    0.9067   -0.0002 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  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88068

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
6 4 5 6 7 8 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>
0001580400000001

> <PUBCHEM_MMFF94_ENERGY>
29.8127

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341326803291182784
12716758 59 18340481261473991915
12932764 1 17631174280303009276
13024252 1 14201112414594168735
13380535 76 18339922619663146007
14325111 11 18410574002415878752
15775835 57 18187930538564302224
16945 1 18410856525322333671
19973954 147 18266178511847250980
20201158 50 18201441359106120038
20653085 51 18335991929696375617
20871998 184 18128823117143674391
21040471 1 18410575076410747939
21501502 16 18339081621937379772
23235685 24 18340481166995293097
23402539 116 18201709648865418085
23402655 69 18196918986846917437
23463225 33 18262796251378084426
23552423 10 18116431625393203078
23559900 14 18343864391014318030
2748010 2 18339078314612017381
369184 2 18272089460677924899
5084963 1 18272088331048746179
528886 8 18338792329998728275
6333449 129 18412542119834764143

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.02
1.65
0.59
3.12
0.12
0
-0.51
0
-0.7
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.137

> <PUBCHEM_SHAPE_VOLUME>
119.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$