161993
 OpenBabel05082101313D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -0.2905   -2.2268   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    0.8051    0.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9880    1.4294   -0.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6734   -0.3459    0.8652 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1300   -0.4365    0.9899 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8726    1.1744    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570    0.5405   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    0.4939   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876   -0.5688   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -1.7603    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -0.0348   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303    0.9299    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.5269    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    2.4710   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -0.9139    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -0.2891    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    1.6323    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    1.4851    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -0.1327   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    1.4846   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    0.6330   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -1.4455   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -2.3200    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821   -1.0151    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -0.1763   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    0.9674    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    1.9423    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    0.5992    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161993

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
25
28
11
14
17
12
29
22
20
32
10
24
16
2
15
31
13
7
30
21
9
8
23
27
18
19
5
3
6
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
21 0.15
22 0.15
23 0.06
3 0.14
4 0.14
5 0.06
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
000278C900000019

>  <PUBCHEM_MMFF94_ENERGY>
50.1165

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337386041831909303
12138202 97 18268705198421429284
12423570 1 11675159327988573752
13024252 1 14639420768050078718
15775835 57 18187643626317367365
16945 1 17676201359992583624
21040471 1 18334572494497123784
21501502 16 18121211236994075504
23235685 24 18335423452035680701
23419403 2 16600481995748065786
23552333 60 13686301283359791142
23559900 14 18341339946771524684
2748010 2 18336550541727559491
5084963 1 17749385927758325449
528886 8 18338525152883756293
5337951 7 18201727270689017272
68250623 7 18048863393540638432

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.58
1.7
1.17
2.85
0.77
-0.05
-1.03
0.11
-0.03
-0.02
-0.3
-0.06
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.085

>  <PUBCHEM_SHAPE_VOLUME>
139.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
