265741
  -OEChem-06192423163D

 22 22  0     0  0  0  0  0  0999 V2000
    4.4017   -1.4061    0.2232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -2.1360    0.8357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -0.2310   -1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    1.0671    0.4055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    1.7012   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    0.9282   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    1.1909    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -0.0567   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.4688    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -0.7788   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -0.5161    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    0.1511   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -0.3829    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    2.7075    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    1.8285   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    1.9545    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -0.2699   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    1.3093    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.6841    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -1.5427   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    0.0437    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -0.1728    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  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
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
265741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
2
15
11
4
20
3
16
9
7
17
13
5
18
14
8
21
19
6
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.18
12 0.57
13 0.35
16 0.15
17 0.15
18 0.37
19 0.15
2 -0.29
20 0.15
3 -0.57
4 -0.73
5 0.44
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00040E0D00000001

> <PUBCHEM_MMFF94_ENERGY>
21.881

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 10303549277207439019
10618630 7 18408609179621752073
11132069 177 17346588652164158910
11471102 22 17632296757115629232
11543360 7 17458636596775188246
11769659 78 17896596185759336322
12006461 19 18335706056625863019
12032990 46 17845935105362323910
12138202 97 7853558119969457800
12251169 10 17275384296139466965
12382932 28 16702305676179014149
12500047 106 18043803178572586021
13296908 3 18334572468933171689
13693222 15 17846771931883496253
13705890 14 17603589621143023174
13764800 53 12103577419718212167
14123255 352 10375865264893579994
14251710 61 18261115209435997003
14993402 34 15719397213594816946
17834072 32 10015578402431255059
17844478 74 18130783417679804648
18186145 218 7997695349854146664
19107657 162 18410292531844957331
201361 129 12679183774018966254
20281407 28 18408890615732883897
20281475 54 18335990817210175009
20361792 2 17676491674439432997
20645477 70 18131057221612439893
20767249 271 10231759963462966491
21061003 4 17560793299742764528
22926399 65 9367341535624799274
231179 274 9583518707316407442
23402539 116 15285637647739671686
23402655 69 13045934699215914839
23557571 272 17168694362391767245
2748010 2 16770421323774398556
305870 269 11455897940123706044
3082319 5 15068334614463305381
568465 68 17775288257066491898
8030462 33 14345789461591074021
81228 2 18268147548558702785
8809292 202 18408887325772325363

> <PUBCHEM_SHAPE_MULTIPOLES>
260.42
7.36
1.75
1.16
0.72
0.41
-0.14
4.72
1.4
0.65
0.33
0
0.04
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.215

> <PUBCHEM_SHAPE_VOLUME>
157.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
