105179
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.8021    0.1542   -0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -1.6353    0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    0.6533    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    1.0696    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -0.6817    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    1.6163   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -1.0536    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    0.5079   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    1.2442   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -0.0906   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    0.5019    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -2.2862   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    2.0779   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    1.0771    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    2.6607   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -2.0916    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -0.2457   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    1.4806   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    1.9940   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485   -0.3802   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621    0.4780    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    1.4066    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -0.3662    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -2.4227   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -1.7448   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -3.2773   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  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>
105179

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
19
17
11
6
10
12
18
15
21
3
8
2
5
9
7
16
13
4
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.15
12 0.28
15 0.15
16 0.15
19 0.15
2 -0.36
20 0.15
3 -0.14
4 0.42
5 0.08
6 -0.15
7 -0.15
8 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 5 6 7 9 10 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>
1

>  <PUBCHEM_CONFORMER_ID>
00019ADB00000013

>  <PUBCHEM_MMFF94_ENERGY>
45.3312

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.231

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409728465020651913
12897270 3 18411421700295687277
13024252 1 11891324374860976181
13380535 21 18267317438822315201
13380535 76 18335980891830962763
14325111 11 18409167705722195036
14614273 12 18260823757408467845
14897335 6 18337384925388221813
15219456 202 18338804399041550151
15669948 3 18192714664455325804
15775835 57 18333732412000610664
16945 1 18411143545370829341
17846911 113 18411976974926370240
18186145 218 18059864952042612448
193761 8 17905891374928771977
20201158 50 18343868822434188956
20645476 183 17532388632589144974
20871998 184 18196380431352720943
21501502 16 18266739082742055803
23235685 24 18408037407652777309
23402539 116 18340193189332549669
23402655 69 18267851810633464405
23463225 33 18187923941800464810
23552423 10 18118686513483669915
23559900 14 18342744014345961884
2748010 2 18119819014723338285
369184 2 15697729167615510176
43471831 8 18334290950912226170
528886 8 18410853274269376625
53812653 166 18342736303898503273
6333449 129 18341328967722305413
69090 78 18059850718235988134
7364860 26 18054506911442183510

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.13
1.91
0.79
2.71
0.88
-0.01
-1.49
-0.27
-0.27
0.19
0.35
0.05
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.34

>  <PUBCHEM_SHAPE_VOLUME>
138

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
