246658
  -OEChem-06192423153D

 33 34  0     1  0  0  0  0  0999 V2000
    5.7652    1.0039    0.7793 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    1.5788   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    1.6750    0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -1.6986    0.1579 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8744   -0.3212    0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.3440   -0.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -1.8393   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.6485   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    0.3801   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    0.1936    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -2.5271    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -3.1858   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    1.5440    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -0.6447   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.8077   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    2.0509    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -0.1375   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889    1.2103   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    0.9023   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714   -2.4952    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -3.5674    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -2.2152    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -3.1300   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -3.8000   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -3.7002    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -1.0921   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    2.2238    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -1.6903   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    3.0989    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636   -0.7896   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977    1.6052   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    1.8088   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    0.0359   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
246658

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
21
16
14
23
1
11
18
12
7
15
27
25
10
13
9
3
26
24
17
8
22
5
2
20
6
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 0.12
11 0.37
12 0.14
13 -0.15
14 -0.15
15 0.57
16 -0.15
17 -0.15
18 -0.15
19 0.35
2 -0.57
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.49
5 -0.16
6 -0.54
7 -0.04
8 0.12
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 6 donor
5 4 5 7 8 9 rings
6 10 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0003C38200000004

> <PUBCHEM_MMFF94_ENERGY>
73.9509

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.406

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410295770366193533
12236239 1 17604146021603893732
12403260 363 18266733756687294268
12788726 201 17391930531904323546
13140716 1 18048890885457378315
13380535 76 18408325496794812195
13464514 151 18340494365303251638
14466204 15 18412819167022550576
15196674 1 18411702049769329301
15442244 35 17908988708122116329
15536298 74 18270683047925152783
16945 1 18336562597927749103
18186145 218 17969791778505822831
200 152 16845577525650978405
20602899 9 16343710949390602166
20645477 70 18130228134147983863
21279426 13 18268714909632603596
212916 134 18271507780973350594
21452121 103 18263921038560908058
21521239 73 18060696178242929870
21524375 3 18408321094564006158
22182313 1 18196118666250431350
22950370 63 9151176471693846964
23366157 5 18042692689193212382
23402539 116 18340760533058743717
23402655 69 18201155464766356365
23559900 14 17983290430751247358
25 1 18410572864317993807
2748010 2 17978239583871160851
2916195 48 17988633143067110408
3091708 16 9120350511847123531
34934 24 18270957952076706229
351380 180 18272086123715449000
3545911 37 18410576172018071525
366044 4 18410009961709530346
474 4 18334299768553658405
474229 33 18410291436438210805
4990 188 17918281934876613844
5104073 3 18263089808345420529
58051976 378 18412262822422426981
6138700 20 18340773620694694974
67856867 119 18267859497670096210
7364860 26 18197218053197197838
84936 182 18270680844501370201
9709674 26 18341339949895932167
9981440 41 18408885152498054522

> <PUBCHEM_SHAPE_MULTIPOLES>
366.2
9.93
2.71
0.81
4.73
1.96
-0.1
-6.77
-0.07
0.07
-0.36
0.24
0.14
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.26

> <PUBCHEM_SHAPE_VOLUME>
207.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
