220721
  -OEChem-04262420383D

 30 31  0     0  0  0  0  0  0999 V2000
    1.4822   -2.6066   -1.8971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.5272   -2.9538 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -2.8429   -1.6401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    3.0693   -0.9993 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    3.1941   -0.9439 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -1.8008    1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -1.8665    1.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -0.9528   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.2154    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -0.1759    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -1.6524   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -0.6721    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -0.6943    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    0.9417   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.9984   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    0.0283    1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    0.0176    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    1.6420   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    1.7103   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    1.1853    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    1.2200    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -1.8430    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    1.3407   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    1.3851   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -0.3223    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818   -0.3525    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    1.7207    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    1.7641    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -1.7457    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -2.0444    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 21  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
220721

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
7
3
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.29
10 -0.14
11 0.87
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.18
2 -0.29
20 -0.15
21 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.29
30 0.45
4 -0.18
5 -0.18
6 -0.53
7 -0.53
8 0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 donor
1 7 donor
6 10 13 15 17 19 21 rings
6 9 12 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00035E3100000002

> <PUBCHEM_MMFF94_ENERGY>
71.0741

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17342418311628303256
10871710 139 17832710449427621085
1100329 8 16313048061019668344
11221954 11 18264772060677611229
11640471 11 17916562298548295096
12633257 1 17531795845223865296
12788726 201 17841705515468010951
13134695 92 17412187547164912014
13149001 5 17344379702965484151
133893 2 17559129665519294951
13583140 156 17822280258861578013
13681431 1 16983525368307221302
14181834 199 16842469038738575959
14223421 5 18041569134032207897
14251751 93 18270693094185883268
14787075 74 16672482780205732898
15309172 13 17917438647991398385
15534591 1 17977676621323150380
15852999 172 17488442122999053678
16752209 62 17630025290467789838
16945 1 18040719172925979049
17859628 37 17969780782967831324
1813 80 15980068158750017606
18186145 218 15984283905511223352
18981168 100 17989215853584428470
19765921 60 16271923771031015003
20600515 1 17319306302561391790
21296965 12 18341893004476376525
21330990 113 15479880876058142239
21524375 3 18341895229016364889
21756936 100 17900832861991940148
21860390 5 17906722614399470453
22889148 1 16772378724395182382
22907989 373 17415275306528312309
23419403 2 15439295260646044083
23526113 38 17690313433333456327
23557571 272 18117024185389136163
23559900 14 18194142732507239407
2748010 2 18267879284789884429
350125 39 17918003796857883822
3729539 64 17409706121778786132
5845 1 15213290963020121358
7097593 13 17749661896766298472
81228 2 16984052395259823070
90525 40 18271522112862595982

> <PUBCHEM_SHAPE_MULTIPOLES>
429.78
5.79
3.4
2.31
0.14
0
-0.4
4.7
1.88
0.06
-2.22
-0.18
-1.1
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.433

> <PUBCHEM_SHAPE_VOLUME>
249.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$