443162
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -2.5577   -1.2337    0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -0.0225    0.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9932   -0.0092    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -1.2428   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    1.2710   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -1.2859    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    0.0529    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    1.1999   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.1102   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    1.1293    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617    0.0307    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -0.1039    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -1.2197   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -2.1785    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    2.1026    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    1.5481   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -2.0086   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -1.6576    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.1441   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    1.0610   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    0.0367   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -0.7141   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    1.0746    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    2.1169    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    1.0606    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -1.2326    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -0.4248    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    1.0361    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -0.5514   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  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  8  2  0  0  0  0
  7 11  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 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>
443162

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
19 0.15
26 0.4
3 0.28
5 0.14
6 0.14
7 -0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0006C31A00000002

>  <PUBCHEM_MMFF94_ENERGY>
20.9344

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18410864261059769078
12138202 97 17241304916246695527
124424 183 17313650573693491576
12897270 3 18408880737381858748
12932764 1 17313101947313545256
13024252 1 14779264211575691733
14325111 11 18411984680403550360
14993402 34 18343576356841785966
15775835 57 17847062155539783937
16945 1 18333727988136725452
17844478 74 17603596196569421093
200 152 18271796973869434159
20201158 50 18333446530150044850
23235685 24 18410573976746217416
23402655 69 18268132177244881613
23552423 10 18333455360576262778
2748010 2 18121780792617604692
29004967 10 18335141977137948424
3248919 1 18411694378994674842
369184 2 17603301535926813907
5084963 1 17895755222061076805
528886 8 18411697660281104401
63268167 104 18410569552861278800
8030462 33 18201711847408560445

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5
1.41
0.9
1.98
0.06
0.23
-0.25
-0.26
-0.07
-0.1
-0.63
-0.03
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.143

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
