93472
  -OEChem-10171906163D

 22 24  0     0  0  0  0  0  0999 V2000
   -1.7619    3.0744    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    2.5136   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479   -1.2666    0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    1.1085   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -1.7258   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    0.5189   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.8656   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -1.1363   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    1.3558   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -1.4220   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    0.8046    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -1.9732    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    0.8007   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -0.5858   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.0315    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -1.4180    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -2.5028   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328   -3.0531    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    1.4482    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    0.3816    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -2.0659    0.0008 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 15  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
 14 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>
93472

> <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 -0.15
15 0.18
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>
00016D2000000001

> <PUBCHEM_MMFF94_ENERGY>
46.5048

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410571756248333164
10967382 1 18266740366599823076
11471102 20 18410290332943066494
11806522 49 18408322185359124815
12032990 46 18410859845400839639
12403259 226 18410569548682739228
12403260 363 18409441471274619064
12916754 54 18413111641077585851
13140716 1 18121211245636835954
13221675 6 18411136913704174838
14144814 61 18338797819067243762
14178342 30 18193823861097217594
14223421 5 18410572868565735092
14790565 3 17616545390045168101
15196674 1 18410573967987412711
15375462 6 18410294747990092204
15442244 35 18193838146100583778
15536298 74 18342176678597688006
16945 1 18410575041792650662
17492 89 18338516335453963675
17802600 8 18411133628185769914
17804303 29 18339367366095674014
18186145 218 18200881669037995040
200 152 18201711856489151087
20510252 161 18342457006675829673
20559304 39 18410293618830301224
20645477 70 18412825802161304374
21029758 11 18339919411723255565
21267235 1 18411145735514474182
21501502 16 18338520741984121768
21652331 79 18411138073308259085
221490 88 18409455777926979962
2334 1 18338516339737510924
23402539 116 18343576352958593631
23463225 33 18409730642811625118
23558518 356 18262244309146203033
23559900 14 18340480071994800090
238 59 16237552801155303317
25610 137 18410293640109971901
2748010 2 18339077090588536084
2871803 45 18334571343762646359
3286 77 18333729092185972358
335352 9 18050286959939045532
34934 24 18268142244262893167
350125 39 18410859841216817552
474 4 17532097266371369012
5104073 3 18410855434437506257
5283173 99 18115573860980770893
537710 114 18337396066401603389
58051976 378 18412263973642434852
69090 78 18343579659524372079
7364860 26 18341332275379899268
7832392 63 18122906421809768800
8809292 202 18260834816712027587
9709674 26 18411143515042866390

> <PUBCHEM_SHAPE_MULTIPOLES>
343.72
7.74
2.75
0.61
2.22
1.74
0
-1.8
0
-0.27
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.609

> <PUBCHEM_SHAPE_VOLUME>
191

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$