6763
  -OEChem-04232421043D

 24 26  0     0  0  0  0  0  0999 V2000
    1.3173    2.7983    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    2.7982   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -0.7767   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -0.7767    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    0.4317   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    0.4317   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    1.7175    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.7174   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -1.9609   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -1.9610    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    0.4596   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    0.4595   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -1.9394   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -1.9396    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.7298   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -0.7299    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -2.9414   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -2.9415    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    1.3992   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    1.3991   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -2.8740   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -2.8741    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738   -0.7131   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -0.7132    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6763

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
5 0.09
6 0.09
7 0.48
8 0.48
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings
6 3 5 9 11 13 15 rings
6 4 6 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00001A6B00000001

> <PUBCHEM_MMFF94_ENERGY>
47.1261

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.422

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17907832052746583962
10967382 1 18122344841660706054
11132069 177 18411694374789501914
11471102 20 18410287055867124007
12032990 46 18410579487004999043
12553582 1 18410860957686515054
13140716 1 18266740370841848417
13221675 6 18410575088958332038
13583140 156 14189287106807941903
15001771 113 18411705391327927057
15042514 8 17976823077639431026
15196674 1 18410856563934919278
15375462 189 18259988158425119699
15442244 35 18411984628568511275
15536298 74 18199751512786965568
16945 1 18410573989446522372
193761 8 18410856563935211588
19591789 44 17618791254113154377
20510252 161 18127689331629033360
20645477 70 18192140723749652935
20871998 184 18129377116210839758
21267235 1 18410865355733422402
21501502 16 18411423877596088896
221490 88 18119533390729780451
22721475 48 18410859858174724870
22802520 49 17770227050625587038
2334 1 17978511167216214533
23402539 116 18269823242580152823
23463225 33 18410576222866465599
23557571 272 18129106624140764110
23559900 14 17838331883894324054
2748010 2 18122061180545693740
3091708 16 9138052691951021704
335352 9 18338798888519323541
34934 24 18410845564523765162
352729 6 17690277105987831073
427121 178 15693258390645045209
5104073 3 18411136935126290762
54173680 148 18122344571410348650
7364860 26 18269273650053941720
81228 2 18265624190477645018
8809292 202 18261115192124349891
9709674 26 18270118985696943470

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.32
2.89
0.6
0
1.29
0
-2.34
0
0
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.985

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$