27525
  -OEChem-05062413273D

 28 29  0     1  0  0  0  0  0999 V2000
   -1.3168    1.8646    0.4635 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    1.5455   -0.8905 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    0.6872    1.8748 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.0675   -1.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -1.1414    0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -0.4649   -1.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -2.4417   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    0.0223    1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    2.0215   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -1.7774   -0.0106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9404   -1.5518    0.5916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2237   -0.1091    0.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3817   -0.9701   -1.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6912    0.2638    0.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3293   -0.5651   -0.1812 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8729    1.7373   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    0.8118    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -2.8240   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -1.6746    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    0.5405    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -1.5584   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084   -0.3440   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -1.2352   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -3.3456    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    2.0010   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    2.3835    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    0.5654    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    1.4740   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27525

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
4
3
9
13
2
6
5
7
10
8
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.56
16 0.28
17 0.87
2 -0.29
24 0.4
27 0.4
28 0.4
3 -0.29
4 -0.56
5 -0.56
6 -0.56
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 4 10 11 12 13 rings
5 5 6 10 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00006B8500000001

> <PUBCHEM_MMFF94_ENERGY>
44.9476

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.57

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341891909096770469
11132069 177 18342729706844625656
11769659 78 10881399858914343362
12173636 292 18122060077277039244
12382932 28 18260268555380492697
12491281 212 17775571939708899793
12808571 1 18342458166285253262
12892183 10 17167866374079761921
13764800 53 18336837497024381458
14123255 52 18408884066087566884
14178342 30 16081095844539667697
14250199 8 18125721188856828509
14251764 38 18046897178845851061
14787075 74 18336265755948255483
15309172 13 17822848801115509346
15534591 1 18130514131466527438
15775835 57 18202848738105227633
16945 1 17982174422549486055
1813 80 17411346416670557222
18186145 218 18200883867876640911
19107657 9 18059863852283065049
201361 129 18411422786975167154
20361792 2 8502652610461441763
20510252 161 18122629623999793554
20715346 28 17750244620976042055
21524375 3 18201715145890878143
21713013 43 13326846739016657613
22094290 62 18412825751043280442
22892500 29 17972031436378111279
23557571 272 16484976284852162015
2748010 2 17688570690207374294
305870 269 18409166610552968438
4175511 71 17763753091664353102
44154327 71 18342749472474318425
474 4 18409441458141764825
7364860 26 18199186187764336294

> <PUBCHEM_SHAPE_MULTIPOLES>
320.25
6.39
2.24
1.32
0.86
0.03
-0.15
-4.33
-0.86
1.17
0.09
-0.91
-0.03
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.972

> <PUBCHEM_SHAPE_VOLUME>
191.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$