42129
  -OEChem-10171907123D

 21 23  0     0  0  0  0  0  0999 V2000
   -3.8372    2.3030   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -0.7772    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    1.8147    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -1.8786    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    0.3009   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    0.2287   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -1.3817    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -1.6267   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    0.9971   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -0.3380    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    0.6873    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856   -0.6823   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    2.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    2.2263    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -2.4251    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -2.6908   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -1.0367   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  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  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42129

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 -0.15
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 -0.28
7 0.14
8 0.14
9 -0.15

> <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>
0000A49100000001

> <PUBCHEM_MMFF94_ENERGY>
31.3289

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16177070789026671563
10498660 4 18409449150449856317
10608611 8 18410853244025556164
10967382 1 18410855486040481318
11132069 177 18410851032053978432
11471102 20 18411134757809823478
11806522 49 18337107964469605583
12346645 44 18409447007450462370
12390115 104 18271262559183244945
13140716 1 18263925444981082618
13380535 76 18409167748824959274
14144814 61 18409729543141735370
14325111 11 18410855443001202528
14897335 6 18411135857479518350
15196674 1 18410575063193634116
15219456 202 18411138008846702967
15442244 35 18194682566661979890
15536298 74 18413672396503172478
16945 1 18266459991081901734
18186145 218 18272097041363852028
200 152 18201711865221406559
20510252 161 18343023281118619385
20645477 70 18273218569316020494
21267235 1 18410864247742480430
21501502 16 18410570652272796667
21652331 79 18410293639872666509
23402539 116 18339353188561864319
23402655 69 18343579620853627877
23463225 33 18335983086548578038
23557571 272 18201447985976816324
23559900 14 18199182880871750230
2748010 2 18410578357449348598
335352 9 18122907521057522950
3545911 37 18410014372825533732
4214541 1 18410575050387976929
474 4 17604435223000085812
4990 188 18059867142723561332
5104073 3 18408886200464274009
58051976 378 18339361971426852860
633830 44 18270398287129513044
69090 78 18342736338448275447
7364860 26 18342177731197355278
77779 3 18411420583414175661
9709674 26 18411706469275430791

> <PUBCHEM_SHAPE_MULTIPOLES>
329.01
8.7
2.16
0.62
0.09
0.45
0
2.8
0
-0.21
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.648

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$