27209
  -OEChem-10271504253D

 29 30  0     1  0  0  0  0  0999 V2000
    1.8886   -0.8225    0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    0.9223    0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    0.7978   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.9292   -0.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0061    0.4831   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.1783    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -1.8048    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -1.6460    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    0.6673   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    2.2387    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -1.5340   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.3131    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    0.4924    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -0.1087    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    0.1282    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -1.5441    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -2.8580    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -2.2386    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -2.0494   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    1.0190   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    1.2655   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -0.3633   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    2.4228    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    2.4237    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    2.9843   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.8033   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -0.8456   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -2.4431   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    2.3793    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27209

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
12 -0.14
13 0.71
2 -0.57
29 0.15
3 0.14
4 0.42
5 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 3 9 10 hydrophobe
5 1 4 5 12 13 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00006A4900000001

> <PUBCHEM_MMFF94_ENERGY>
27.6998

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.414

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17968078833578133623
12423570 1 13436235844755800747
13024252 1 17823401867943046198
13380535 76 18339921511313540305
13839132 238 18266473026312887516
14817 1 18117866440854745215
15076042 46 18336833107784297000
15852999 172 17241597330673718867
16945 1 18336274542786555138
20871998 184 18198913693300244046
21040471 1 18262247603158940760
21922407 69 16702019721414341683
22344851 262 16153695518963074423
23402539 116 18337095844061177981
23419403 2 17615665763635918007
23559900 14 17978526239344114678
241688 4 16254766699153516362
2748010 2 18263654973773971959
369184 2 17603857931696929024
430814 3 14403815062412786387
4369600 1 17259349864663407255
5084963 1 18336827609993887088

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.38
2.1
1.19
1.68
0.05
0.48
-1.23
-0.4
-0.56
-0.22
-0.45
0.36
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.182

> <PUBCHEM_SHAPE_VOLUME>
146.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
