54687713
  -OEChem-05012417143D

 30 32  0     0  0  0  0  0  0999 V2000
   -3.5907    0.9865    2.0099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    1.7504   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -2.3566    0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.2222    1.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    2.1214    0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -0.5026    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -0.1295    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.9904    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    0.8620   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838   -0.6201    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -0.3907    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -1.3087   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.3240    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    1.4258   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -0.7590   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130    0.6058   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    0.3239    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -0.9125   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102    0.5169   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -0.7196   -2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -0.0048   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -2.3786    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    2.4924   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -1.4023   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    1.0274   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.4782   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977    1.0715   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -1.1271   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546    0.1450   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -2.6006    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687713

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.47
11 0.09
12 -0.15
13 0.71
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.23
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
4 -0.57
5 -0.57
6 0.03
7 0.03
8 0.05
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 4 acceptor
1 5 acceptor
6 11 17 18 19 20 21 rings
6 2 6 7 8 9 13 rings
6 6 9 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
034277E100000001

> <PUBCHEM_MMFF94_ENERGY>
75.731

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17167864124033479877
10366900 7 15068622738266006057
10498660 4 16371827588101006149
10646746 165 15429751791779564420
11471102 20 18334857216843572100
11543360 7 16917070005325065176
11796584 16 15625956278902307358
12236239 1 18060422404479774611
12403259 415 17385731291724623382
12730499 353 17821725010227831627
12969540 114 18260260876126946462
13583140 156 16226046721186705344
13760787 5 18409454674215044508
16945 1 18261103058809648459
17349148 13 18334571313924436592
18186145 218 17967529081911448138
18219364 16 17822297907056199425
19489759 90 15841555141415657681
19862831 5 18341888610466448007
200 152 18201720652344750756
20511986 3 17845638292514067172
20645477 56 16877947165273814470
20645477 70 18335144168072909946
21033648 29 17312816099912856732
221357 26 18335689538762080149
231179 274 17312816082969941732
23402539 116 18343304764896014084
23402655 69 18411415077324436477
23493267 7 16877940559503447736
23557571 272 16009040453582565679
23559900 14 18187650228441574720
25 1 18114174233463585211
34797466 226 15769495430175319288
602551 16 16271922722984895012
633830 44 18340222829350355990

> <PUBCHEM_SHAPE_MULTIPOLES>
410.56
9.9
1.73
1.58
3.59
0.27
0.23
-0.44
-3.46
-0.08
0
-1.5
-0.28
-1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.112

> <PUBCHEM_SHAPE_VOLUME>
220.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$