8456
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.8394   -1.9902    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    0.4156    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.0181    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    2.3533   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    0.5645   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    0.6484    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -1.3834    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    0.6122    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -0.1742    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -2.1697    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -1.5650    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    1.8420   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    2.9846   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    2.6380   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.6493    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -0.4188   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    0.6266   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    1.2970   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.3598    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    0.7924    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -0.3526    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    1.6828   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -3.2544    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -2.1826    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -2.9546    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    2.2609    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    2.1365   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    2.2549   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8456

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.08
11 -0.15
12 -0.15
13 0.28
2 -0.36
23 0.15
24 0.15
25 0.15
26 0.45
3 0.14
4 -0.14
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
4 3 5 6 7 hydrophobe
6 4 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000210800000002

>  <PUBCHEM_MMFF94_ENERGY>
58.3056

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266178318615725801
11206711 2 18267306623910145367
12423570 1 11747225713676824528
13380535 21 18336844034218060131
13380535 76 18410283731583659179
13571099 52 17845640568862746808
14897335 6 18340475712666330631
15279308 100 18411989026588583773
15490181 7 18268433610169504286
15490181 8 18336543940326058202
15775835 57 18115026419447217196
16945 1 18266459986897853639
18186145 218 18131075896473406585
193761 8 18410855490404436131
19973954 147 18123192569463094588
20510252 161 18054233407898147473
20511035 2 18413385419272903246
21040471 1 18410575123344314254
21501502 16 18408322185586101511
21524375 3 18335134285210321263
230 275 18343862225269580769
2334 1 18410575063494346959
23402539 116 17551780847621655854
23552423 10 18264772228017350742
23559900 14 18271258183740120876
25 1 18337681789074375189
2748010 2 18410859815488978023
305870 269 18337663144331166962
3071541 158 17901671457849020183
5084963 1 17914631685052714226
53812653 166 18342175557479407072
63268167 104 18340495443529882249
7364860 26 18128814153325166855
81228 2 17836648895983566971

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.31
2.43
0.85
1.4
0.25
-0.01
-1.95
0.03
0.41
0.01
-0.66
-0.11
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
528.993

>  <PUBCHEM_SHAPE_VOLUME>
148.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
