7643
  -OEChem-10261500253D

 24 24  0     0  0  0  0  0  0999 V2000
   -3.4375   -0.0697   -0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    0.1000    1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    0.0525    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    0.0222    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -0.0092   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -1.1975    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    1.2147    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195    0.0157    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -1.2254   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    1.1868   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.0333   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -0.0568   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.9598    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -0.7828    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    0.8466   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -0.9317   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -2.1316    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    2.1699    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142   -2.1754   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    2.1150   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995   -0.0550   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109   -0.9148   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777   -0.1303   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1210    0.8806   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7643

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 0.28
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.14
4 -0.14
5 0.06
6 -0.15
7 -0.15
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001DDB00000001

> <PUBCHEM_MMFF94_ENERGY>
23.3043

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12396297058495358277
11471102 20 18408041814642462500
11987891 27 17418371385195437061
12251169 10 8934999273957901088
14144814 61 17917713495706912131
14251717 144 18412824672843238294
14252887 29 12031793573699411292
14993402 34 17988927785890862716
15477762 27 18342458119351966422
177051 138 16272208578496009263
18186145 218 17967540046984028096
190213 19 18131913771140341339
19422 9 17846785091515552615
200 152 18343579625137909041
20201158 50 18260269633528216234
20279233 1 17603587430403838267
20606313 2 18260829323770427356
20645477 70 18335135349967071998
20767249 442 15791725304525301695
21119208 17 18342455945660495917
22485316 2 17203603791932360797
23402539 116 17489309650864173792
23402655 69 18409729555942345292
3060560 45 18408319986763273918
42 15 11312060963017733543
522135 26 18412542098180560151
93112 12 18409165536721343695

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.5
1.11
0.93
7.36
0.01
0.1
0.1
-2.22
-1.27
-0.03
0.58
-0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.533

> <PUBCHEM_SHAPE_VOLUME>
137.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
