4652
  -OEChem-04242412273D

 23 23  0     1  0  0  0  0  0999 V2000
    4.5349   -0.6804   -0.4304 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -1.6143   -1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -1.2077    0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    1.4660   -0.2652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.0138    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.6367   -0.3644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3200    0.5872    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -0.6661    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.4584   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -0.8046   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -1.0597    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    1.0648   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -0.1942   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    0.5848    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    2.1023    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    0.8016   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -1.3463    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    2.4396   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    1.3243    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    1.1876   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -2.0436    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    1.7492   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -2.5519   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4652

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.66
11 -0.15
12 -0.15
13 0.18
17 0.15
18 0.15
19 0.36
2 -0.65
20 0.36
21 0.15
22 0.15
23 0.5
3 -0.57
4 -0.99
5 0.14
6 0.33
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 10 anion
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000122C00000002

> <PUBCHEM_MMFF94_ENERGY>
23.3115

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261384516954889962
11401426 45 18261108544168700448
11769659 78 18343297080898964526
12897270 3 18113892810100211585
12932764 1 18129942398421179801
13296908 3 18272646865855018816
13705890 14 18413110567662841916
14128692 85 18413105086931163880
14325111 11 18334858341877395608
14350558 41 17846508019360388094
14993402 34 18340764832357962548
15775835 57 18114184090265680637
16945 1 18192704776865727280
18186145 218 17822006519231717868
19422 9 18339651138974775003
20279233 1 16558747897242936212
20645476 183 18335698308810900519
21119208 17 18409448051016869012
221490 88 18189907585215122778
23402539 116 18187364295146418526
23402655 69 17968375637135166980
23552423 10 18334007328483041545
23559900 14 18059850637565188690
23598291 2 17897714375751496299
25 1 17604147012944682904
2871803 45 18115581685994406787
305870 269 9583527511909979340
3312278 4 18411419475254675705
465052 167 18127419071545766039
528716 315 18408044004632736718
58051976 100 18334858299096398037
7364860 26 18128814329788266712
93112 12 18335417954556845061

> <PUBCHEM_SHAPE_MULTIPOLES>
252.68
6.6
1.6
0.88
1.72
0.03
0.03
-1.39
-1.18
-0.62
-0.13
-0.02
-0.11
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.893

> <PUBCHEM_SHAPE_VOLUME>
147.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$