11206895
  -OEChem-05112419313D

 28 29  0     1  0  0  0  0  0999 V2000
    4.6837    1.4559   -0.2918 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.2740   -0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -3.3807   -0.9050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -1.2245    0.5874 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1119   -0.5126    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -0.3011    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.1877    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -0.5478   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -0.1534    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    1.0868   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    0.6903    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215    1.3260    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    0.8529    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    0.1174   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -2.4396   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    0.8176   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560    1.7511   -2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -1.6108    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -0.6537    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    0.2248    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -1.0681   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589    0.8521    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    1.9862    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    1.3984    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    0.0936   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    2.8396   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    1.4693   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    1.4557   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11206895

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.17
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.36
16 0.19
17 0.14
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.56
4 0.49
5 -0.14
6 0.17
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 6 9 10 11 12 rings
6 5 7 8 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00AB00EF00000001

> <PUBCHEM_MMFF94_ENERGY>
41.6285

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18196403400832252769
11127187 94 13254794629525158265
11132069 177 18041576783912189793
11221954 11 17607795106959094741
12138202 97 18272650198992461014
12173636 292 18130517374451783145
12251169 10 15719114655911963624
12507560 40 17386002832594978888
12707595 3 9943507640186543097
12892183 10 16370725920041321024
13134695 92 17468175765836222118
13296909 8 15502372318575194029
13681431 1 17476075731191162127
13693222 15 11819274494531460528
13764800 53 17968383346912757929
15309172 13 18410863148388647193
15775835 57 18334575745782066344
16945 1 17531259378048937491
17357779 13 17627775745960587719
18186145 218 18201165360159730286
18219364 16 18410294713757194945
18981168 100 17755033999026915389
19786989 88 18266737983372969859
20361792 2 7925622319687789875
20645477 56 18338524148399596144
20671657 53 12967130497503207978
21296965 12 18259983760552545003
21524375 3 18335417958862400931
22079108 93 17989218066051736003
22907989 373 17913203453755244108
23402539 116 17846779577357981960
23402655 69 16558478491251181600
23419403 2 12201358135332152843
23557571 272 17984997135380897812
23559900 14 16879644674057464907
25 1 17774735177042686930
27216 239 18041000669583702665
3082319 5 15841548561314893537
633830 44 17845386461254044265
6442390 28 18271544056098970299
7097593 13 15574986217999351296
81228 2 18051410970118969075
90316 7 15213299673493359949
9925002 15 17760948620144265895

> <PUBCHEM_SHAPE_MULTIPOLES>
332.62
6.67
2.21
1.65
2.78
2.02
0.09
-5.09
-0.04
-0.49
1.07
-0.85
-0.37
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.077

> <PUBCHEM_SHAPE_VOLUME>
182.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$