55103
  -OEChem-10171907113D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.4015    2.8030    0.0024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -2.2309    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427    1.3221   -0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -1.8651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -1.5876    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    0.3539   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    0.6618   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.0350    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -0.5613   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    1.0973   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    1.8399   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.7446    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.6987   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    0.4114   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001   -0.9848    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    1.7333   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    0.4852   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    2.8274   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -2.8290    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    2.6369   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312    0.4469   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  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
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55103

> <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 0.18
14 0.18
15 0.18
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 -0.18
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>
0000D73F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.7587

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342729707050412399
10608611 8 18411134757635905968
10616163 171 18340490066115094894
10967382 1 18266459995440062116
11132069 177 18412539916305733249
11471102 20 18411133606531689428
12032990 46 18409733997249882395
12403259 226 18411132520021254768
13140716 1 18411143515453693217
13221675 6 18410011009433559331
14144814 61 18410855468997697362
14325111 11 18410856581130573728
14790565 3 17688604074783230157
15042514 8 17616528459568540762
15196674 1 18410573993773034245
15219456 202 18411701001792047247
15375462 6 18338518650524861814
15442244 35 18338516318563335418
15536298 74 18413670218849232306
16945 1 18338797801681561671
17492 89 18410855460192407290
17804303 29 18339366270910759470
18186145 218 17894624842424424599
200 152 18060129960341310335
20510252 161 18341896311580258241
20559304 39 18410291449935022888
20645477 70 18412261731353391526
21029758 11 18268987756188840649
21267235 1 18338243763801487102
21501502 16 18411703183704024864
221490 88 18409174315724459866
2334 1 18338799047406758789
23366157 5 18113337523017208380
23402539 116 18341606040457693285
23463225 33 18409730677123877724
23557571 272 18271818963526794844
23558518 356 18334865969591626913
23559900 14 18341608179720684634
238 59 16454567834966872837
2748010 2 18339361988585577301
2871803 45 18334287708501840359
335352 9 18266458702734034239
350125 39 18193844747233709257
474 4 17097216267016764108
5104073 3 18411136935136593387
633830 44 17168150026456970841
69090 78 18341045242388278199
7364860 26 18341612642365726458
77779 3 18410576201560356171
8809292 202 18334581209043971675
9709674 26 18409735087934484586
9981440 41 17903073679378960752

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
7.73
2.72
0.62
0.69
0.43
0
-1.7
0
0.25
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
755

> <PUBCHEM_SHAPE_VOLUME>
199.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$