1375995
  -OEChem-04262400093D

 27 28  0     0  0  0  0  0  0999 V2000
    1.4331   -1.0431    2.4899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    1.1890   -0.2281 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    1.3743    0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -2.7511   -0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743    1.1451    0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    1.3124    0.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.7675   -0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -0.7372   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    0.7388   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -1.3794   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -0.7510   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.5330   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650    0.6135    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    2.7614    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -0.5599    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -0.3511   -1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    0.0415    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    0.2505   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    0.4467   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -2.4585   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335   -1.2774   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    3.1538    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    3.2328   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    3.0110    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -0.4970   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.1960    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    0.5614   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  3  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1375995

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.18
11 0.03
12 0.62
13 0.69
14 0.3
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.15
21 0.37
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0014FEFB00000001

> <PUBCHEM_MMFF94_ENERGY>
51.5784

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17275098423137298801
10498660 4 18413387618380372965
10646746 165 18413670214781235356
11132069 177 18411985762445139277
11640471 11 17968100785092679772
12173636 292 18340769217883627445
12236239 1 17967812760633688550
12390115 104 17986971660569885369
12403814 3 17603864490613195749
13140716 1 18267871764550010601
13538477 17 18261106374545675099
13583140 156 17312823771315238717
13764800 53 18341618096525858075
13965767 371 17538291635266805684
14739800 52 18266723866375248424
14787075 74 17104252161870535834
15669948 3 18410847776695842143
15775835 57 18187365419947925448
16945 1 18412824677317319719
18186145 218 17560523876301640601
20510252 161 18129384813246109673
20645477 56 18342182158685859517
23175994 123 16343433885782653722
23402539 116 18340483465314460830
23493267 7 18342737412205839306
23526113 38 17346605127621951790
23557571 272 18129668620068107134
23559900 14 18201164278355616270
2748010 2 18054498369131598167
3472631 163 18409731767856135069
34934 24 18333447634167610573
350125 39 17979643338007534951
4340502 62 16733275573328565409
474 4 17530971314914252212
59755656 520 17385446544573917690
7097593 13 17754434782148120794
7364860 26 18197216941022487134
77492 1 17894908546784580470
7808743 9 18412826871845661224

> <PUBCHEM_SHAPE_MULTIPOLES>
367.18
8.51
2.1
1.34
2.91
0.27
0.62
3.55
-0.68
-2.13
0.09
1.26
-0.49
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.766

> <PUBCHEM_SHAPE_VOLUME>
207

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$