5463908
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.9189   -1.0543   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    1.4932   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    0.8384   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    0.9829    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.3356   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    1.4198    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -0.3667    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -0.9414   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800    0.8140    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -0.5137    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -1.0150    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -1.3216    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    1.3113   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    2.5818   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    1.2198    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    1.4792    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.7889   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    2.3376    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -1.8608   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773    1.2700    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.2718    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771   -1.5479   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -1.7278    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -2.3799    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467   -0.9909    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -1.2018    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  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
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463908

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.45
11 0.14
12 0.06
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
3 -0.14
4 0.06
5 -0.15
6 -0.15
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
00535F6400000004

>  <PUBCHEM_MMFF94_ENERGY>
24.6216

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17132119082355311529
11769659 78 18260541260266301331
12251169 10 17847060012424891144
12897270 3 12612760094530699704
12932764 1 18113622244150723669
15076042 46 18059860523588425944
15775835 57 16559029419596240270
16945 1 18195808457789003265
177051 138 18342461460620205791
17804303 29 17702676445012531550
19422 9 18337966588556142014
20201158 50 17312819394315926362
20361792 2 18040991813418673468
20559304 39 18200880676700329944
20645477 70 18335700602476391479
20711985 344 15503763110373921892
20871998 22 18339361868785526438
22445834 79 18411416206842579154
23419403 2 14686876712117948885
23463225 33 18343026609607393285
23552423 10 18261957452311596445
2748010 2 17629507227808156229
305870 269 11023829435920606452
369184 2 15841258285992196509
528862 383 18263078971436004708
7364860 26 18129384959269839596

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.28
1.59
1.12
1.25
0.16
-0.06
-2.15
-0.88
-0.45
-0.18
-0.29
-0.24
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
489.737

>  <PUBCHEM_SHAPE_VOLUME>
141.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
