3016
  -OEChem-04252410383D

 33 35  0     0  0  0  0  0  0999 V2000
    0.2998   -4.4445    0.8123 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.3083   -0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    1.0154   -0.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    1.7954    1.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.4670    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.2803   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.6574    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    1.9939    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    2.1785    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    0.4810    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -1.7562    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.4316   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    1.1136   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -2.8718    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -2.7105   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.3511   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    1.1501    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655   -0.5164   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    0.9846    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    0.1513   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    1.1906    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    2.9125    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -1.8947    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -1.3598   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927    0.4933   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    0.7998   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    2.1449   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -3.5692   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -0.8594   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    1.7970    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -1.1591   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958    1.5032    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    0.0237   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3016

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.09
11 -0.15
12 -0.15
13 0.3
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.7
5 0.09
6 0.12
7 0.28
8 0.31
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
6 10 16 17 18 19 20 rings
6 5 6 11 12 14 15 rings
7 3 4 5 6 7 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
00000BC800000002

> <PUBCHEM_MMFF94_ENERGY>
82.4809

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18409445886892000258
12400797 292 18271808990597071518
12553582 1 17979912714235972211
12716301 132 17620457439425547808
12730499 353 18335146427346507419
13004483 165 17255388328595282779
13140716 1 18410288138088269011
13583140 156 16952519445478926568
14787075 74 18201708532268912210
15375462 189 18198062482812401539
16945 1 18336830796864875944
18186145 218 18339644537478640189
20291156 8 17908983201774095947
20645477 70 18272079479806841215
21452121 199 17829876651459250042
21452121 99 18048310347581172744
21634736 98 18272369750196332247
22112679 90 17700704964512895209
22182313 1 17481163601627778516
2255824 54 18410852135929190615
22907989 373 17326618505625813220
23388829 49 18051696542752468714
23419403 2 17608412065883157130
23598291 2 18057052311041047181
238 59 18410295830448483875
25 1 18409735087918283620
257057 1 17689707572029081682
2748010 2 17262159636663430250
3060560 45 18335415807120760988
3323516 105 18340772658147091335
34934 24 17834957468815442632
352729 6 18052257594272361984
4409770 3 17331107812044899804
458136 41 18261969491452976203
474 4 18337947991063277357
633830 44 18272094949968376469
6442390 28 18191597552015167355
7364860 26 18272359850280656715
81228 2 10373667379450712459
84936 182 18272647986746966649
9981440 41 16767018721570043680

> <PUBCHEM_SHAPE_MULTIPOLES>
397.63
6.14
4.05
1.23
7.14
3.07
-0.18
-1.58
-2.28
-4.1
1.23
0.01
-0.24
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.842

> <PUBCHEM_SHAPE_VOLUME>
217.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$