51377
  -OEChem-10171907083D

 22 24  0     0  0  0  0  0  0999 V2000
   -1.6582   -2.8608   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -2.6584    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -1.3976    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    1.7929    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -1.0597   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    1.7917   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.3774   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    1.0155   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    1.1094   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -1.1270   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779    1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -0.9357    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    1.8589   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -0.4758   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422   -0.1871    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    2.7547    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    2.9447   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -0.6757    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    1.7874    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51377

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.08
11 0.18
12 -0.15
13 0.18
14 -0.15
15 0.18
16 0.18
17 -0.15
18 -0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.17
6 -0.17
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
6 5 6 7 8 9 10 rings
6 7 8 11 12 15 16 rings
6 9 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000C8B100000001

> <PUBCHEM_MMFF94_ENERGY>
51.2913

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272642420890934695
10411042 1 16681473981567652355
10608611 8 18411134761994241760
10616163 171 18339645658496811294
10967382 1 18410855490430504582
1100329 8 16247718816929619099
11132069 177 18410851075135676096
11471102 20 18410852118886536556
12500047 106 18411976983563803473
13140716 1 18267868276503692904
13675066 3 18041007210982164913
14144814 61 18410573985204205306
14178342 30 18266163114753251738
14790565 3 18124321506487504177
14866123 147 16758324367669585802
15196674 1 18410855455849051237
15420108 30 15611044405505844144
15442244 35 18267304231702915010
15536298 74 18413107242777808616
16945 1 18338799047211651429
17492 89 18411418388776519607
17804303 29 18412830187433481748
17834074 16 18410576214360965962
18186145 218 17894628119505395071
19591789 44 18409448047017528107
200 152 18131910476937465517
20510252 161 18343868818498054529
20645477 70 18341611469143556590
21267235 1 18410301340743909398
21421861 104 17896027742600798738
21501502 16 18411698794147150100
221490 88 18409174290012691370
2334 1 18410855447274914918
23402539 116 18270955851911467247
23402655 69 18413387631228377684
23463225 33 18410293588517545420
23557571 272 18200604690849871532
23559900 14 18342172211995464354
2748010 2 18409449146106844533
2871803 45 18335978761274021846
335352 9 18266741268500621262
34934 24 18411412912950718658
3545911 37 18410857642019358748
4214541 1 18410856559829927493
474 4 17241895483093317044
495365 180 17488725835964832096
5104073 3 18410573976614291009
633830 44 17167869642565749985
69090 78 18410852149024933189
7364860 26 18341331102927706466
77779 3 18410576180059249865
7832392 63 18411134753578120652
8809292 202 18189899888380780602
9709674 26 18411423920662352190

> <PUBCHEM_SHAPE_MULTIPOLES>
366.17
8.51
2.79
0.62
1.17
1.26
0
-0.67
0
0.21
0
0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.486

> <PUBCHEM_SHAPE_VOLUME>
206.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$