95485
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.3408   -0.5261    0.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -0.8241    0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.0531    0.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1046    0.1970   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -0.2336    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -0.3051   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    1.0863    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -1.2585    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    1.0254    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    1.3844    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.9603   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    0.3612   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    1.0135    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    0.7644   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.7860   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    0.7400   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -1.0147   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -0.2775   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    1.8912    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -2.2889    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    1.2928   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    1.8384   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    0.9949    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    2.4130    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -1.7569   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    0.5932   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95485

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
37
6
32
21
20
4
28
27
18
29
15
17
23
34
35
36
30
8
9
25
24
33
13
11
3
12
16
2
26
10
22
5
14
19
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.15
11 -0.15
12 -0.15
19 0.15
2 -0.56
20 0.15
24 0.15
25 0.15
26 0.15
3 0.56
5 0.08
6 0.28
7 -0.15
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 5 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000174FD00000025

>  <PUBCHEM_MMFF94_ENERGY>
48.8147

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.262

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18408603669104890766
12162725 195 18408888455717911316
12932764 1 18411428284517410402
13024252 1 17822014216198078251
14144814 61 18113336392718155658
14325111 11 18411138013352725354
14993402 34 17967250892600660311
15775835 57 18188210901302940125
18186145 218 18261112941845810022
20201158 50 17346600755255541327
20645477 56 18411423869301910701
20645477 70 17846504682160594230
20871999 31 18271230716933548463
21061003 4 15985105245013192995
21293036 1 16487254391730879800
23402539 116 18272080591892277333
23557571 272 18130797775465169013
23559900 14 18272366439467500442
3248919 1 17275110483521503970
57812782 119 18131068234050998124

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.02
1.27
0.88
4.63
0.14
-0.14
0.81
-0.75
-0.6
0.06
0.13
-0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.387

>  <PUBCHEM_SHAPE_VOLUME>
137.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
