11085337
  -OEChem-12171808063D

 40 42  0     1  0  0  0  0  0999 V2000
    4.1303    1.8906   -0.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   -0.3601    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    1.0863    1.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3266    0.6229    0.2064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3028   -0.6336   -0.3708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4020    0.8199   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    1.7542    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    1.0094   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -1.3892    1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -0.9723    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -1.7483   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -0.8604   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -1.1822   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -0.3331    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    1.1333    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -0.8374    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    1.4542    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    0.6316    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    1.0361   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    1.7048    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    2.7971    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    2.0463   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    0.3452   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558   -1.0186    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -2.2717    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -1.7062    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -1.9917    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -0.3357    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -1.7302   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -1.6773   -2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -2.7382   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -1.5584   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.1369   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -2.2316   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    1.3637    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    1.4704    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473   -0.3567    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   -1.9196    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -0.6205    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    1.7126   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11085337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
12
14
5
13
6
9
8
4
7
11
3
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
12 0.14
13 -0.29
14 -0.28
15 0.42
16 0.14
17 0.1
18 0.1
2 -0.19
3 -0.19
34 0.15
4 -0.19
40 0.4
5 0.09
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 16 hydrophobe
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A9261900000001

> <PUBCHEM_MMFF94_ENERGY>
62.6716

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187653483367694450
11132069 177 18131063840494613602
12162725 195 18272929401983855782
12173636 292 17417812803424228767
12403814 3 18411981381873805387
12500047 106 17386561358494721258
12507557 5 18410567388741243104
12596599 1 15769775796923925528
12916754 54 18272367598597279366
13024252 1 17458627783555083039
13214271 11 18333734640956651503
13296909 8 17530686515384953959
13533116 47 17676758761091365523
13583140 156 18186798054610095802
13897977 13 18339369663686957896
15309172 13 18130792239204975159
15342168 16 17917164822478165809
15653759 3 17894632535148409312
15775835 57 18201440311265916444
16945 1 17822876177463797135
17802600 8 18272078371410113240
18186145 218 17632587015638492934
200 152 18059560387226526391
212916 134 16588853582495365821
22169311 14 17894910698716020738
23402539 116 17917131824223123981
23419403 2 17100584139873035519
23557571 272 17702952559669733366
23559900 14 17967819293131557982
27216 239 18412829066504812609
351380 180 18337383847214046576

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.56
1.85
1.3
9.51
0.26
0.1
1.09
1.29
0.1
-0.09
-1.05
-0.31
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.038

> <PUBCHEM_SHAPE_VOLUME>
189.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$