5354238
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.6196    1.6271   -0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705   -0.7706   -0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282    0.9032    0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -0.6198    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    0.4907   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    0.5370   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -1.8229    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -0.7124   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -1.8693    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -0.5716    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.3891   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    0.3533   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642    2.4365    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -0.3703   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    1.4960   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -2.7350    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -2.8132    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3844    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    1.2237   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    1.8755    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974    3.2984    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    2.7978    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647   -1.6818   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    0.3297   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -1.1939   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405   -0.7800   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354238

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.14
12 0.49
13 0.28
14 0.06
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
23 0.45
3 -0.57
4 0.03
5 0.08
6 -0.15
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_CONFORMER_ID>
0051B2FE0000000C

>  <PUBCHEM_MMFF94_ENERGY>
49.9637

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341891922392739248
12173636 292 18338511937459466357
12346645 44 18336546015064053835
12390115 104 18198922326701863705
13024252 1 11602811411462800063
14123255 52 18194401083090521049
14144814 61 18186795881546229786
14325111 11 18408601431495566218
15042514 8 18191310583548905979
15219456 202 18272658900379957614
15775835 57 18187647946832972992
16945 1 18338789109142826635
1741750 31 18339921515481803344
18186145 218 18059862744603170912
19026448 4 17988925574441602092
1986462 14 18411141324914896614
200 152 15984828112586021846
20279233 1 18202286944168006206
20300324 65 18342734143877885551
20510252 161 18342176665617905969
20645477 56 18411141316019234000
20645477 70 17132125624065238134
20671657 1 17905892470398685571
21501502 16 18264764368253754739
23402539 116 18339352063417589359
23557571 272 18272101491023837076
23559900 14 18271526408573625326
474 4 16227748868904067140
5104073 3 18335699412828161642
573450 72 18187912989829175618
6333449 129 18409727357071979429
69090 78 18201717400854463670

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
8.19
1.95
0.8
8.31
0.41
-0.02
2.12
-0.71
-2.34
0.29
0.47
0.07
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
557.418

>  <PUBCHEM_SHAPE_VOLUME>
156.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
