55120
  -OEChem-10171907493D

 21 23  0     0  0  0  0  0  0999 V2000
   -0.8974    2.9268    0.0028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    2.6541   -0.0031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -0.6225   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -1.9982    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    0.2044    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.0731    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -1.0922    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.2940    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    1.2769    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    0.9603    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -1.4020    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    0.9964   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -0.3205    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4326    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -2.4311    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.9196   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    1.8119   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999    1.0882    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -1.3290   -0.0001 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 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55120

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.28
7 0.14
8 0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
5 4 5 6 7 8 rings
6 5 7 9 11 13 14 rings
6 6 8 10 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000D75000000001

> <PUBCHEM_MMFF94_ENERGY>
46.3675

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409726248817624596
10967382 1 18338799017178463908
11132069 177 18341324582544696769
11471102 20 18410290328384290159
11680986 33 18192435401228510609
12032990 46 18409453587498888211
12403259 226 18337666421496903572
13140716 1 18193832871885980354
13221675 6 18410856546770952294
138480 1 18410574032555100480
13897977 150 18267019638326843693
14144814 61 18410855417405452738
14790565 3 17615703159764300621
15196674 1 18410575046008444708
15375462 6 18409450292905304038
15442244 35 18121779431092184754
15536298 74 18343021120338404544
16945 1 18410856529707062694
17802600 8 18409725149353242196
193761 8 17906452125890456335
19591789 44 15958375356937795203
200 152 18201992223343148375
20510252 161 18270398291456252169
20559304 39 18409449185215230672
21029758 11 18412538821743141805
21267235 1 18410865347153868446
21501502 16 18338520711914004544
221490 88 18336271261479462059
2334 1 18050568748606662880
23402539 116 18271515447184330399
23463225 33 18409730664038483284
23559900 14 18411695491660353338
2748010 2 18050572038604352652
335352 9 18194682553660942813
350125 39 18410577270991914832
5104073 3 18410855412920445793
537710 114 18337397135890625629
69090 78 18343016709687047263
7364860 26 18341613767394145280
7832392 63 18051976913622001264
8809292 202 18260271866732200043
9709674 26 18411423899182357887

> <PUBCHEM_SHAPE_MULTIPOLES>
329.01
6.52
2.7
0.62
3.34
1.67
0
-1.58
0
-0.84
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.22

> <PUBCHEM_SHAPE_VOLUME>
183.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$