53222
  -OEChem-05261300183D

 29 29  0     0  0  0  0  0  0999 V2000
    1.1131    2.5278   -0.9816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -2.8195   -0.0810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396   -2.2124    0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    2.4723   -0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.2577    0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579    0.0513    1.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -0.1313   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -0.2718   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    1.1232   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -1.2553   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -1.1247    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    1.2536   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.1297    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -0.1229    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581   -0.1997    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -2.9164   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    3.2386    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766   -1.2362   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    0.4558   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.0885    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -1.1705   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    0.6055   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -0.6095    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -3.2784   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -3.7780   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308   -2.2775   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    3.3834    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    2.7497    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    4.2186    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53222

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
11
13
6
12
5
10
8
9
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.18
11 0.08
12 0.08
13 0.08
14 0.45
15 0.06
16 0.28
17 0.28
2 -0.18
23 0.45
3 -0.36
4 -0.36
5 -0.53
6 -0.57
7 -0.14
8 0.2
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000CFE600000001

> <PUBCHEM_MMFF94_ENERGY>
63.0753

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337115544770229063
10989021 7 18121780792369944743
11132069 177 18408601461671107090
12423570 1 15465544528716419502
13140716 1 18265906924185728505
14178342 30 18410577245274462410
16945 1 18337964419354993005
20510252 161 18270683064983936688
21029758 11 18195240250753446207
21501502 16 18193284215399129589
21524375 3 17839167516039450836
22112679 90 18196948874880342227
22344851 341 16395783038387111723
2334 1 18049734210775558053
23388829 49 18334573585513853550
23402539 116 18340758278569983621
23419403 2 17472933717874401029
23557571 272 18202286934807892935
23559900 14 18054800490649727758
257057 1 18123182678395927191
2748010 2 18193846070262315631
350125 39 17906744604710419075
58807428 26 17902230009834980434
7364860 26 17547010092454064624
77492 1 17458633306935740966
81228 2 18408892823504329571
84936 182 17262991464228454992
90316 7 17823123533210408468

> <PUBCHEM_SHAPE_MULTIPOLES>
330.11
5.25
3.62
0.95
4.61
0.5
0.09
-0.97
0.96
-2.99
-0.08
0.32
0.27
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.593

> <PUBCHEM_SHAPE_VOLUME>
195.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$