158068
  -OEChem-10171906193D

 22 24  0     0  0  0  0  0  0999 V2000
   -2.2126   -2.5421    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -2.8345   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -0.7318    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.9877   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    1.8603   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -0.1854   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    1.2058   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -0.3333    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    1.0581   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -0.8087   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -1.1099    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.6813   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -0.0329   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -0.4876    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    0.9056    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    3.0671    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    2.7650   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    1.9775    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -1.0744    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    1.3865    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  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
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158068

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.18
11 -0.15
12 0.18
13 -0.15
14 0.18
15 -0.15
16 -0.15
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>
0002697400000001

> <PUBCHEM_MMFF94_ENERGY>
48.391

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570669590121164
10616163 171 18411703230959682454
10967382 1 18410573993778393446
10980938 120 18410294696692921834
11132069 177 18410005576495271240
11471102 20 18410290332900725564
11806522 49 18409165545453644629
12251169 10 18411982468141848047
12553582 1 18411973689307965799
13140716 1 18123747822797971160
13221675 6 18410855477318606475
13380535 76 18409448106804107434
14115302 16 18041568043426850375
14144814 61 18410856525285352080
14178342 30 18338221726777550160
14576447 43 18056464270200140439
14790565 3 17616545389860460853
15196674 1 18410573955187095233
15375462 6 18410856563971725766
15442244 35 18195246611810780778
15536298 74 18342175544757996364
16945 1 18410575110448927812
17492 89 18339079281238979179
17834074 16 18410576192770071955
18186145 218 18265053539626918756
19107657 46 18410855481808876134
19591789 44 18337674083935064827
200 152 18130499799804336501
20510252 161 18272090457421866633
20645477 70 18411416185310064775
21267235 1 18410864256311179606
21501502 16 18339925917823307496
221490 88 18337117769732483138
2334 1 17689999354763622788
23402539 116 18271518771863252077
23463225 33 18410293571253325676
23557571 272 18202292394027824356
23559900 14 18268705018207038338
2748010 2 18265332802695471948
2871803 45 18408319999220673743
3312278 4 18411984701545973568
335352 9 17978229357232068213
33824 294 18410009953293838098
34934 24 18411411851751139023
474 4 17313956358465166652
5104073 3 18411136892260864401
69090 78 18412260645042747703
7364860 26 18341331098543087878
8809292 202 18261958551934078555
9709674 26 18411423890481536574

> <PUBCHEM_SHAPE_MULTIPOLES>
343.72
7.69
2.64
0.61
1.85
1.12
0
0.88
0
-0.41
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.084

> <PUBCHEM_SHAPE_VOLUME>
190.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$