115206
  -OEChem-10171907083D

 22 24  0     0  0  0  0  0  0999 V2000
    3.1040   -2.6809    0.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -1.8264   -0.0029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257    1.3968    0.0026 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -1.1993   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    1.6437   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -0.5730   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    0.8157   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -0.3715   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    1.0175   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -1.3764    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    1.4099    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -0.9656   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.8208   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -0.7834    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    0.6074    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -0.1630   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    1.2277   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -2.4588   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    2.4942    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    2.9037   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -0.6058    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    1.8494   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  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  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  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  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  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>
115206

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
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
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>
0001C20600000001

> <PUBCHEM_MMFF94_ENERGY>
47.451

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343293761000209471
10411042 1 16681473985889064871
10608611 8 18410290324052613844
10616163 171 18340488970877517303
10967382 1 18410855434722406854
10980938 120 18410575110897216810
11132069 177 18410570682364045521
11471102 20 18411134710607361764
11806522 49 18336826515067513335
12032990 46 18411141341751906654
13140716 1 18340204077069324778
13296908 3 18410012134820589803
13675066 3 18041006115839240513
14144814 61 18411136939542277674
14576447 43 18056466490550714775
14866123 147 16685983095299775114
15196674 1 18410855473018344933
15219456 202 18410856568240273685
15442244 35 18267868268246061024
15536298 74 18341895182093347874
16945 1 18266459999814267620
17492 89 18411418397413965951
18186145 218 17821725009652734111
200 152 18059850697346512677
20281475 54 18410573963681895915
20510252 161 18343868835625111249
20645477 70 18341330002735791943
21267235 1 18338806700901655046
21421861 104 17823971239342100194
21501502 16 18411419505303518345
221490 88 18409174298544694618
23402539 116 18413100675815180205
23402655 69 18413387639749669036
23463225 33 18410856538423435508
23559900 14 18341046316278120010
2748010 2 18410011026666143684
2871803 45 18334852861435809423
335352 9 18194682570766881023
33824 294 18409727408991667994
34934 24 18412819192522646420
3545911 37 18410857646393362869
4214541 1 18410856555814483073
474 4 17242175871385344532
5104073 3 18410855460196767011
633830 44 17095529482718978545
69090 78 18412821374418819397
7364860 26 18341331107196319498
77779 3 18410576193023117129
9709674 26 18409172129317295194

> <PUBCHEM_SHAPE_MULTIPOLES>
343.72
8.83
2.37
0.61
3.38
0.76
0
0.48
0
-0.51
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.35

> <PUBCHEM_SHAPE_VOLUME>
191.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$