12015994
  -OEChem-05132419173D

 27 26  0     1  0  0  0  0  0999 V2000
    1.4123   -1.3068   -1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.7687    1.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.1357    0.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4645    0.3440    0.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6793   -0.3875   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    1.4750   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    1.4236    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -0.9817    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -0.6285   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.6948   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -0.6276    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.6258    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.3376   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    0.3149   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    2.4174   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.2594   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    2.1688    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    1.2169    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    1.8679    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -1.2841    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -1.1089   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365    0.3084   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    0.8332   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    2.5579   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    1.8964    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -1.4909    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -2.6695    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 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
M  END
> <PUBCHEM_COMPOUND_CID>
12015994

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.8
26 0.37
27 0.37
4 0.06
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 donor
1 7 hydrophobe
1 9 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00B7597A00000006

> <PUBCHEM_MMFF94_ENERGY>
15.4483

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.595

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17910967841541441329
12897270 3 18128257976788294645
14128692 85 18059583442505515070
16945 1 18057618756907956412
18185500 45 18193561055932106451
20653091 64 18409726231637599707
228727 97 18058179490785074465
23552333 60 18341324565581098817
23552423 10 18341050727156597071
4369600 1 17558261287683075525
5084963 1 17971757932634140740

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.58
1.88
1.13
1.83
0.06
0.11
-0.32
-0.93
-1.05
0.23
0.08
0.13
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.831

> <PUBCHEM_SHAPE_VOLUME>
123.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$