69821521
  -OEChem-04262413153D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.2176   -1.9925   -0.7431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    3.2821    0.2027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8197    0.6215   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -1.5209   -0.9011 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1666   -1.9927    1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    0.0940    0.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -1.3035    0.1377 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8772    0.6548   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -0.4210   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    0.4661   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   -0.2345    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    1.9170    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810   -0.1797    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336    1.0278    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    2.1035    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -0.0890   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -0.5411    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -0.3595   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -0.8116    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118   -0.7206    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    0.0005    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    1.1899    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    3.0806    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    0.1838   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048   -0.6157    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -0.2892   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -1.0930    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -0.9311    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
69821521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
8
7
10
3
1
5
4
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.54
11 0.13
12 0.18
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.55
7 0.91
8 0.09
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
6 13 16 17 18 19 20 rings
6 8 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0429645100000002

> <PUBCHEM_MMFF94_ENERGY>
68.6409

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18113903732676864112
11045515 52 17022619771264214276
11046707 91 18333448742110826441
11315181 36 18259985968482083864
11370993 144 16701472155875480123
11578080 2 17823675603505585916
12236239 1 17967540042678744956
12553582 1 18339637935997835574
12596602 18 18259704506495815792
12616971 3 17385734547552615332
12633257 1 17346321552169045299
12788726 201 18336275599638627850
13583140 156 17774143605791078318
13675066 3 17489866021143683076
13760787 5 16877668937550680084
13862211 1 18341890844567373463
14178342 30 17987256472962395057
14420673 8 17836084468999836630
15099037 37 18271810103230977997
17804303 29 18344145899243140721
18222031 100 18271802470973664999
200 152 16587743110105573940
20028762 73 17916302930201813759
20281475 54 18041837316696988994
20645477 70 15068625933974609464
21033648 29 16701443581748126432
21065201 7 18270684134994775806
21452121 71 18261398892073402849
21650355 55 18411980239370865361
22079108 93 14261346994358211303
22182313 1 17987255347675598207
22646028 1 17967250880153445746
2297311 6 18272380750145517532
23366157 5 18045507670852026133
23402539 116 18201994426481964949
23557571 272 18058742298914988741
23559900 14 18410003368813827688
2838139 119 13757526461639629803
3009799 131 18269253760761929973
312423 11 18334586758495262900
314173 85 18343304777401146739
474 4 17460327766187395932
5104073 3 18413392055055346672
573450 72 18261954046740036912
57724786 102 15482668031150553858
602551 16 18343581850369123542
633830 44 13183022925843328188
7970288 3 18337952406322046811
8863177 126 17681003091324585907
90316 7 18338235959830482393

> <PUBCHEM_SHAPE_MULTIPOLES>
387.76
10.56
2.38
1.22
8.11
1.36
-0.02
-5.15
1.82
-3.14
0.15
0.89
-0.23
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.339

> <PUBCHEM_SHAPE_VOLUME>
218.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$