243675
  -OEChem-10241505333D

 31 31  0     0  0  0  0  0  0999 V2000
   -1.4844   -0.1475   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    0.6585    0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -1.5442   -0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    0.7610    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    0.4986    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344   -0.7128   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -1.2092   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.4588   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.8320    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -0.1376   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9552    1.7214    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.2086    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326   -0.3696    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    0.3246   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    1.2390   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    1.0455    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    1.5760   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464    0.2121   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354   -0.3445    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -1.5499   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -2.0592    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -1.2787    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -0.0408   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0218    1.5116    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7880    2.0089    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6980    2.5736   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -0.4622    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.7632   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.1450   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    0.5102   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    1.5415   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
243675

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
26
11
17
15
19
7
25
16
24
14
28
18
13
21
2
6
12
4
22
23
9
3
5
27
8
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.28
2 -0.36
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.57
4 0.06
6 -0.14
7 0.42
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
6 6 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0003B7DB00000001

> <PUBCHEM_MMFF94_ENERGY>
33.5831

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18413673504362180689
10354089 29 17603308145723356732
10912923 1 18114451348906202251
11471102 20 14979956990983344546
12236239 1 18259983781731872035
12251169 10 16443066105657610027
12500047 106 17775280599155842079
12507560 40 16878495735597594751
12555020 224 13398631653991452205
12596602 18 17749392542583280233
12670543 26 16271936977754743448
12730499 353 16917069966770800943
13862211 1 13398644822888514020
14252887 29 15574708067627644234
14911166 2 15195569022103587638
15048467 5 18410012139010295908
15188451 53 14057017044162406201
15242439 84 16702020889529343135
19050596 39 17168150061207021339
193927 3 9006771042660534517
20281389 69 18411697681824902457
20374829 77 8142082066300265905
20645477 56 18201720652655935231
20645477 70 15769504131335650990
20871999 31 17203315750483580527
212847 35 18201153269726617466
221357 26 15410895124445376873
22224240 67 15864072113255877712
22289505 5 16845573080396880712
23402539 116 18130500916136942542
23402655 69 16200433554925674471
23557571 272 17775005743119074383
23559900 14 17917997148416950766
26918003 58 15213020449290410733
2871803 45 15195570091365795610
29717793 49 11384117444527393201
3060560 45 15051729789945268836
3472631 163 18413389852037738741
351380 3 9295281734348454913
4072396 5 16415472715446517126
42 15 12685093674751142307
465052 167 12179847195393992600
5104073 3 17024025046583908408
542803 24 18334575745982474149
59682541 52 16414924011203317509

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
12.56
1.34
1.06
9.24
0.1
-0.09
7.68
-0.92
0.75
0.02
-0.79
-0.1
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
586.447

> <PUBCHEM_SHAPE_VOLUME>
171.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
