12072
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
    2.2532    1.2129    0.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -0.7007   -0.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9669    0.7134    0.5694 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4166    0.8263   -0.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0519    1.5128   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.2683    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -0.2882    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -1.3980   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    0.0280   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -0.7207    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    0.0826   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.9462   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.4374    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    1.1960   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    1.9074   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    2.4377    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -1.5852    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -2.1776    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -0.8427    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.2845    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.0390   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -1.2143   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -2.4806   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    2.1721    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -1.6462    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -0.1039    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -0.9973   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -0.4292   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    0.5572   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12072

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
14
12
20
17
16
2
7
11
15
10
5
18
19
22
6
23
4
21
9
3
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
24 0.4
28 0.15
29 0.15
3 0.14
4 0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
00002F280000000E

>  <PUBCHEM_MMFF94_ENERGY>
30.7301

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11064307384886480837
12897270 3 17385443224215907959
13024252 1 17245588527585718094
13299463 15 17531538576571753055
14128692 85 17704068465298337246
15310529 11 17988931088910630233
15775835 57 11818999582233467551
16945 1 18059003016261730776
20653085 51 14419572103558182230
21040471 1 16588020199614590497
21922407 69 16916804967124795410
23211744 25 17240767250749739411
23211744 41 17824808177738318877
23235685 24 18264492964906670856
23552333 60 17418103134449410912
241688 4 18263372386522304440
2748010 2 18260828202382769965
29004967 10 18411982498412516409
5084963 1 17458354013090402823
528886 8 18337955567379968563

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.66
1.47
1.31
0.69
0.12
0.12
-0.92
0.78
-0.58
-0.08
0.19
-0.1
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.116

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
