66093
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.9334   -0.7728    1.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    0.8545    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    1.2436    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -0.3262   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.0909    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.0128    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -0.7406   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    1.1828   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -1.2260    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    1.1101   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -1.2986   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189   -0.1306   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    1.7184   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303    0.5951    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    2.0760    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    1.5735   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -1.1984   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -0.0540   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303   -1.5783   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1332    0.0860   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -1.0559    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    2.1609    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -2.1431    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    2.0196   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -2.2647   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.1872   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66093

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
3
37
7
27
32
18
29
36
16
9
31
19
5
28
10
2
17
6
12
23
34
15
30
13
33
25
21
26
35
20
8
11
22
4
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 -0.15
12 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.06
5 0.42
6 0.09
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001022D00000003

>  <PUBCHEM_MMFF94_ENERGY>
22.6537

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18059851723226686807
12138202 97 17531536480580272474
124424 183 17313106337229103288
12897270 3 18410574002468593801
12932764 1 17988928846700494073
13296908 3 14836399207810113609
13380535 76 18259705614228249594
13705890 14 18201434766283561982
14251717 144 18410291415200822766
14252887 29 13470690364440834295
14350558 41 17346883316727122238
14576447 43 18343579659508444150
15477762 27 18342738511733005558
16945 1 18041294166426731656
18186145 218 17822290158929876949
18915474 69 18130780217944851095
19422 9 18202284689003999837
200 152 18272933821051594154
20201158 50 18261117348429547194
20281407 28 13398632740327799805
20645477 70 18409446947411110831
20767249 442 15068335718222473279
20871999 31 18340195333344247669
21119208 17 18413385432516014325
21293036 1 17821445772659718909
22096605 113 18339081596236355648
22485316 2 17489298716109241541
23402539 116 18187359892108867772
23402655 69 18337392634575170821
2748010 2 17973743646534096256
3082319 5 18342174449441141701
53428517 58 18335138730227114111
57096353 35 18412831308293371869

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.99
1.4
0.98
4.55
0.04
-0.16
-1.33
2.7
-0.39
0.04
0.35
-0.14
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
487.751

>  <PUBCHEM_SHAPE_VOLUME>
140.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
