106766
  -OEChem-09042107193D

 35 34  0     0  0  0  0  0  0999 V2000
   -0.9544    1.0845   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    0.1236    0.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -1.2365   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -1.2169   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    0.1880    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -2.2192    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.7629   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.7966    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    0.2576    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    2.4243   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845    1.3782    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    0.5011    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    1.2748   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -2.2318   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.6104   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    0.5303    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -3.2028    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178   -1.8543    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -2.3656    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -1.8323   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -2.7646   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -1.1104   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.4611    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    2.7531    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    2.6789   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    3.0359   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    1.9666    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    1.1240    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    1.8984    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.4866    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    1.4774    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623   -0.2552    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    2.2782   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    1.2563   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    1.1199   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  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
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  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 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
106766

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
18
15
7
19
2
14
13
8
5
12
10
17
21
16
11
6
3
20
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.28
11 0.28
12 0.14
13 0.14
2 -0.56
23 0.15
4 0.14
5 0.56
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 6 7 hydrophobe
3 9 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001A10E00000001

> <PUBCHEM_MMFF94_ENERGY>
49.508

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17762617691194536020
11132069 177 18341896294384467089
12696612 119 18186807954667825788
13024252 1 17604132809604132839
13764800 53 18130237041820153514
14614273 12 18272356594716746870
15490181 7 18194396684906528727
15775835 57 18342738507506681520
16945 1 18260553298716701694
19837323 101 17561077007970476727
20525323 117 18269269222074606238
20653085 51 17918001533457318242
20671657 1 18058176024867740398
21028194 46 18271528589604628482
21296965 12 18341327778053131965
21524375 3 18270401581448725363
220403 375 18192979431508205486
22959321 45 18262817262041331964
23211744 41 18193848033094278003
23402539 116 18126547132200483287
23419403 2 17122495168635917757
23557571 272 17844519122989944942
23598294 1 18043542805039135154
2748010 2 17975696091205875084
305870 269 18044646512770824978
3248919 1 18262231252820149886
369184 2 16878494752150492358
430814 3 17916022352518760899
5084963 1 18122359990042176503
54338 74 18190732235836333383
81228 2 18268988867841935627

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.86
2.39
1.27
3.36
0.12
0.02
2.17
1.55
-1.47
-0.28
-0.04
-0.06
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.034

> <PUBCHEM_SHAPE_VOLUME>
161.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$