85896
  -OEChem-05142403473D

 32 32  0     1  0  0  0  0  0999 V2000
   -4.5405   -1.1661   -0.0526 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    1.6676   -1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -1.8173    0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    1.2969    0.0730 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0373    0.3876    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -0.9967    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    0.6687    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    2.6079    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -1.7068    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -0.9266   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    0.3312    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    0.4644   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -0.2416    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -0.1080   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -0.4612   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.2205    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.9494    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    3.2786    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    2.4463    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    3.1549    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925   -2.7195    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -1.8220    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -1.1553    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -1.9154   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -0.2376   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -0.6244   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.0913   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -1.9089    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    0.4844    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    0.7224   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -0.5137    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.2742   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85896

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
7
8
9
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
2 -0.68
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
4 0.42
6 0.28
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
3 6 9 10 hydrophobe
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00014F8800000001

> <PUBCHEM_MMFF94_ENERGY>
46.9567

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18341325678231121799
12202030 40 17895484733811208859
12251169 10 15554438604670571386
12326174 3 18200317756991229228
12423570 1 11985733081454421196
13299463 15 17604150328654147463
13538477 17 17059491992854778949
13581323 91 16415761924989076899
14115302 16 13551737582959852321
14251717 144 18410572933222431075
14252887 29 17989207036233068222
14817 1 8099292900204778668
15061688 2 12252483205583823398
15422964 175 18200877253532423462
16945 1 17895210916655691520
18186145 218 17604134996443723237
19765921 60 16982645050646990329
20201158 50 18113336388307449251
20361792 2 18343018852732854988
20559304 39 17489032651137734673
20645477 70 18271522117521755175
20671657 53 18410854347937386555
20708731 107 18262238931609622181
20711985 344 17753316574654233696
20871998 22 18131073675774685694
21061003 4 18340760451554422786
21296965 67 18340762650477555456
21501502 16 18260836972954337149
21731516 1 18340496551652556454
22445834 79 17632859706963782895
22721475 48 18187934949522290419
22802520 49 17167870763573072921
23419403 2 18047433860831491420
23559900 14 16008753515866280098
23598291 2 17987259818452093257
3286 77 18334287682626385591
7364860 26 18059295495008113376
81228 2 17909548355182857992

> <PUBCHEM_SHAPE_MULTIPOLES>
298.82
5.92
2.01
1.36
3.82
0.79
0.22
-3.94
-0.22
-1.48
-0.28
-0.12
0.05
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.878

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$