61008
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.4593   -0.0394   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    0.9214    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    0.4633    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -1.0838   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -0.7582    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    1.5200   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    0.6435    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    0.1265   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -0.9278    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291    1.3505   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -0.0700    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -0.3584    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119   -0.4709   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -1.3166    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -1.5105    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.9105   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.5974    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    2.4790   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    1.6741    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -1.9024    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    2.1753   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.4011    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -0.0416   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406    0.3313   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -1.2284   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -2.1060   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734   -1.2707   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347   -1.5415    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  3  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61008

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
10
12
8
11
7
13
5
3
9
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.49
12 -0.14
14 0.28
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.03
4 0.06
5 -0.15
6 -0.15
7 -0.18
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
6 3 5 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0000EE5000000004

>  <PUBCHEM_MMFF94_ENERGY>
42.1181

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 17603875515688619526
117890 112 11602533221846031191
12032990 46 18410011057068563753
12186901 62 18261108526329493997
13288520 33 18412547595886353151
13690532 89 18333729126424313275
13760787 5 15936408901489855600
13862211 1 18334005125529225011
14123238 8 16805322201592299511
14251718 22 18333455352582394942
14350574 20 18131919247904119398
14455015 7 17632583729803680782
14993402 34 16877944936011591159
17804303 29 18411138047823356913
17834072 33 17894917355793990990
18186145 218 18341890754087853384
187816 3 17385442129136170315
19141452 34 18130787910542806591
1986462 14 18337671919134092340
200 152 17561361768528415114
20279233 1 18413106161121380970
20645477 70 17846782888983456550
20871999 31 18113338583072530844
21267235 1 18334864952523147747
22926399 37 14779270808318417644
2297311 6 18411709772088970093
23175994 123 17632577149771475633
23402539 116 18411409623295907567
23557571 272 18338522945318344693
23559900 14 18410288151073442824
42 15 13110963098553872476
474 4 15792593992295557708
5104073 3 18341044134123361840
7364860 26 18264489670814837788

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.76
1.35
0.87
4.59
0.16
-0.09
-3.57
-2.15
-0.82
-0.05
0.88
0.02
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
563.48

>  <PUBCHEM_SHAPE_VOLUME>
161.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
