55111
  -OEChem-10171907123D

 21 23  0     0  0  0  0  0  0999 V2000
   -2.2807   -2.8759    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998    2.3798   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -0.7168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -0.4544    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -1.4950   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -0.7140   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -0.6593   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.5914    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.6770    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783   -1.1804   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -1.0600   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    1.1524   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    1.3046    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -0.0405   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    2.6505    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    2.7272    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -2.1097   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    2.0875    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55111

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.18
15 0.18
16 -0.15
17 0.18
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
5 5 6 7 8 9 rings
6 6 8 10 12 14 15 rings
6 7 9 11 13 16 17 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>
1

> <PUBCHEM_CONFORMER_ID>
0000D74700000001

> <PUBCHEM_MMFF94_ENERGY>
34.1131

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408314484852028306
10411042 1 17978229684130546131
10608611 8 18412260661843101120
10616163 171 18411702118600244934
10967382 1 18410855473023684647
11132069 177 18339355374372910328
11578080 2 16915084373388328051
12236239 1 17894914006188848762
12251169 10 18409730668381007762
12390115 104 18128273215580479625
12403259 415 18272082812047945688
12500047 106 18411413986291843369
12507560 40 18272082833986784824
13140716 1 18267308818570004659
13288520 33 18412829079521628638
13380535 76 18341331102363282183
13675066 3 18131627911624403346
15042514 8 18265900344602533027
15196674 1 18410856555619466656
15442244 35 18337669707363117410
15536298 74 18341894134385299152
16945 1 18410575063214681159
17802600 8 18411415128811218360
17804303 29 18411703179688807820
18186145 218 18337953381046689524
200 152 17989484125757720500
20510252 161 18271810099284229057
20645477 56 18410014295326432685
20645477 70 16916797232242409686
21267235 1 18410019848497593818
21501502 16 18336548321477419868
221490 88 18265339589260679842
23175994 123 17203615895382316392
23402539 116 18342731936539034671
23402655 69 18342452591259792029
23463225 33 18408040715030679388
23557571 272 18273222992863043492
23558518 356 18116155652269611760
23559900 14 18341044237519327576
2748010 2 18268146629033884901
335352 9 18338516309804622076
34934 24 18337386042121851834
350125 39 18410296942681651993
3545911 37 18341051835026115800
4214541 1 18410573976635590432
474 4 17169277133835569852
5104073 3 18410292506186028072
54173680 148 18265335199519649923
559249 180 18335978658664428666
633830 44 17167867478266099752
69090 78 18413105078483803447
7364860 26 18196371407964256470
77779 3 18410294726799981820
8809292 202 18262802981053773706
9709674 26 18342181059137737366

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
9.04
2.4
0.62
5.03
0.34
0
-0.35
0
-2.26
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.58

> <PUBCHEM_SHAPE_VOLUME>
200.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$