2193653
  -OEChem-04252413333D

 30 31  0     0  0  0  0  0  0999 V2000
   -2.0282   -0.7745   -2.4882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7222   -2.6537    0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    1.5059    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257    1.3190   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -0.6710    0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    1.4293   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.6150    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -1.4278    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    0.8616    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    0.7392   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -1.2483    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752   -0.6030    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -1.3917    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    2.8803   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -0.3514   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.2499    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    0.2637   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    0.3653    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665    0.6221    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -2.3315    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -1.1551   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785   -2.4739    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -1.0456    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    3.3120   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    3.1361   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    3.3110    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836   -0.4432    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    0.4712   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    0.6444    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404    1.1011    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2193653

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.69
11 -0.18
12 0.03
13 0.3
14 0.3
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.03
8 0.62
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 12 15 16 17 18 19 rings
6 5 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
002178F500000001

> <PUBCHEM_MMFF94_ENERGY>
52.913

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060412538760879055
10967382 1 18409168809707865442
10980938 120 18409729560274222698
11471102 20 18408884035869262712
11640471 11 17917719027920279449
12236239 1 17989768887096523667
12553582 1 18337950070144161210
13140716 1 18264489658034723234
13581323 91 14562529578788122907
14790565 3 18119544364740844276
15219456 202 18040436602885575611
15653759 3 16950282918652704937
16752209 62 16773501253454447655
16945 1 18409166614726467018
17844478 74 17603305942774262789
1813 80 17841162060572041558
18186145 218 18410862087542332934
18219364 16 18114176484063209079
19049666 15 17387402455088981891
200 152 18273208673320635723
20645476 183 17989201573424980415
20645477 70 18408318865544720278
21486144 27 18114177575143144895
21639500 275 18337662122171167884
23175994 123 18188496757046033471
23402539 116 18343576335799803734
23557571 272 16298670482187700063
23559900 14 16226607364695508154
23598291 2 18131624574018382183
25 1 18334573568196684746
2748010 2 18047478004420463522
350125 39 17975986675649932339
474 4 18339078301727277976
5104073 3 18409450310074806515
6049 1 17458060486583126965
633830 44 18270689787003328932
74978 22 18340487875739523219
77492 1 17918272039456579723
8272917 22 18341057298625572879
84936 182 17915173752786108848
90525 40 17703792565331731831
9981440 41 17193452224464640064

> <PUBCHEM_SHAPE_MULTIPOLES>
365.31
7.85
2.12
1.34
0.17
0.59
0.59
0.62
-0.6
-2.42
0.07
1.8
-0.29
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.225

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$