6985
  -OEChem-10271508503D

 23 23  0     0  0  0  0  0  0999 V2000
    2.7872   -0.6515    0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -1.0109   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    0.2050    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    0.1506    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -1.0381   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    1.3937    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    1.3665    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -2.2984   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    0.2624    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.1219   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    1.4988   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -1.9837   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    2.3557    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    2.2988    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -3.1247   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -2.2512   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -2.5622    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -0.6834   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457   -0.0318    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731    1.0588   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    1.9202   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    1.2188   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    2.2407    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6985

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 0.06
12 0.15
13 0.15
14 0.15
2 -0.14
3 0.09
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 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>
2

> <PUBCHEM_CONFORMER_ID>
00001B4900000003

> <PUBCHEM_MMFF94_ENERGY>
31.9645

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335140903649442317
12423570 1 18187926144902546189
12897270 3 18410857646393278501
13380535 76 18410009935992811939
14325111 11 18410012156348219277
14993402 34 18337393845629165933
15775835 57 18337113461663818996
16945 1 18338519642514601063
193761 8 17835522622261335217
20645476 183 17896616161351621334
20871998 184 17984149432826587134
21040471 1 18340484577331123490
21501502 16 18124317108155272865
23235685 24 18410570708355284813
23402655 69 18197198280175498557
23463225 33 18335979783613238962
23552423 10 18265901246022841023
23559900 14 18127984203627501332
241688 4 17473547945363176354
2748010 2 18051690241993104389
369184 2 17167857577875748705
5084963 1 18201720609215671408
528862 383 18262230028142540986
528886 8 18411414055100828665

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.42
1.9
0.66
0.99
0.63
-0.01
-1.04
-0.06
-0.59
-0.12
-0.09
-0.02
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.243

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
