67680
  -OEChem-05112406003D

 19 19  0     0  0  0  0  0  0999 V2000
   -2.3482   -2.1074    0.0005 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -0.4796    1.0839 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -0.4674   -1.0905 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -2.1075   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869   -0.4800   -1.0837 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.4673    1.0907 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4493    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.0043    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.0042   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7016   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    1.3906    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.3907   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.7498    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.7498   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7883   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    1.9312    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    1.9375   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    3.7646    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67680

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 1.16
15 1.16
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.53
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001086000000001

> <PUBCHEM_MMFF94_ENERGY>
21.2571

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689435309683647229
10130415 120 18334293171541615153
12553582 1 18410860957686696943
12716758 59 17907856202439527968
16945 1 18410855460128187782
17990270 104 18193836174515377115
20201158 50 18335977631692478107
20361792 2 18341893004355031549
20645477 70 18049151474309393367
20711985 344 18193266399764139417
20871998 184 18128255588564782660
20871998 22 18341618109289434022
21524375 3 17185593516460198713
2334 1 18410574019516983953
23552423 10 18122911103413668829
23557571 272 18200599094934837140
23559900 14 18196082258466212498
2748010 2 18411688894274426364
5902787 121 18261667194179610666
6338986 31 18339910567615505455
7364860 26 18053667155004261249
74978 22 18339361993434536447
81228 2 18265331694620627696

> <PUBCHEM_SHAPE_MULTIPOLES>
259.18
4.79
2.51
0.8
0
1.94
0
-3.03
0
0
0
0
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.959

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$