93471
  -OEChem-10171906163D

 22 24  0     0  0  0  0  0  0999 V2000
   -2.0191    3.1148   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -1.3349   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3011    0.9449   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    1.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -1.6168   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    0.5946    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -0.7948    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    0.4056   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    1.3917    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -1.3959    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.0066   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -1.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    0.7917    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -0.5997    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.2104   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -2.4803   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    2.0909   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -2.8643    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    1.4080    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -1.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93471

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
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 -0.17
5 -0.17
6 0.08
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
6 4 5 6 7 8 9 rings
6 6 7 10 11 14 15 rings
6 8 9 12 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>
00016D1F00000001

> <PUBCHEM_MMFF94_ENERGY>
45.8054

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339921515714067584
10670039 82 18261127266190088172
10967382 1 18338799047216796263
11471102 20 18410290324416448422
11806522 49 18408322206955183159
12032990 46 18411141324719951399
12236239 1 17821725048797855312
12390115 104 18200892672549548552
12403259 226 18412820270306723976
13140716 1 18049442844262363522
13862211 1 18338793520026929175
14144814 61 18410573946655066122
14787075 74 18262237844988015107
15196674 1 18410575054614184070
15442244 35 18121216481096513474
15536298 74 18341895160871933422
16945 1 18410575119033386279
17492 89 18338234843223563339
17802600 8 18412822503684098808
18186145 218 18129669573777498616
18522853 276 18410574002336601611
200 152 18272645766754763303
20510252 161 18342740684881144345
20645477 70 18342740680992794150
21029758 11 18411977001371283657
21267235 1 18410582798524998086
21501502 16 18337390418260840914
21652331 79 18411418422977047496
221490 88 18339368448638929246
2297311 6 18271820033327358716
23366157 5 17969790674947426682
23402539 116 18342450482921245823
23402655 69 18341889667112766469
23463225 33 18408604734277924654
23557571 272 18272942621450191853
23558518 356 18189625947040204249
23559900 14 17983008952175823726
26918003 58 17894911875458101123
2748010 2 18339643317517556279
2871803 45 18335134289368346391
335352 9 17834113044101686070
350125 39 18411420622090578064
3545911 37 18410294735437408694
4214541 1 18338797810656832480
474 4 17313674879377975108
4990 188 18059585655130974142
5104073 3 18410573942270402882
58051976 378 18411419527189980700
69090 78 18272085015350162183
7097593 13 17320972049603244890
7364860 26 18268148845459140296
77779 3 18411702041416797430
9709674 26 18410580560915758078

> <PUBCHEM_SHAPE_MULTIPOLES>
343.72
9.09
2.35
0.61
2.9
1.27
0
-0.85
0
-1.29
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.008

> <PUBCHEM_SHAPE_VOLUME>
191.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$