14130
  -OEChem-05132422013D

 33 33  0     1  0  0  0  0  0999 V2000
    4.7149   -1.1507    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -0.4647   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -1.2508   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.8229   -0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -0.1705   -0.0866 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5726    0.7290   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -0.0398   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    0.4948   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    0.6328    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    1.4970    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -0.8222   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.1489   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    1.1729   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -1.1465   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    0.3418    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118   -0.4971    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -0.6993   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    1.4919   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    1.2390    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    1.1309    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9563   -0.0299    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    1.3897   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763    1.8082    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    2.5303    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162   -1.6492   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.9833    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215   -2.1775   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -0.6868    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    0.7160    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    1.1868   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    0.0940    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8090   -0.9000   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998   -1.3544    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14130

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
38
14
17
20
2
29
28
10
21
32
19
8
34
23
27
35
16
37
25
7
36
18
9
30
11
22
31
12
15
24
3
26
5
6
4
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.28
2 -0.36
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
3 -0.57
4 -0.55
5 0.28
6 0.06
7 0.57
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000373200000001

> <PUBCHEM_MMFF94_ENERGY>
43.9812

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18409449210584147012
11287383 113 16660649582601266036
117890 112 15267350604400154899
12236239 1 18040152902994668116
12390115 104 17702118992633560681
12815109 37 18413388743556023580
12916748 109 18409732846451607812
13533116 47 18114176402933987506
13551218 46 18340485560610219638
13862211 1 18411415133691735247
14123238 8 18410292510449086100
1420 363 18260834799420940130
14251764 18 18343867740788135139
15048467 5 16773802485185488091
15196674 1 18340206271802913550
15242439 84 9295285036660925317
17834076 25 17203611488413508834
18522853 276 18343021086063315576
187816 3 11746935395673636021
19141452 34 17989205979813467239
200 152 18409444782515173117
20645477 56 17775001280363119653
20645477 70 18335699387396428246
21267235 1 18410299086392188942
2297311 6 18130797737327597124
23402539 116 18059849576344412773
23536379 177 16298382448837898765
23557571 272 17917440782791033236
23559900 14 18271518810280944568
26918003 58 18040438810635876963
29717793 49 7853577924490408162
3545911 37 18412826885151939078
42 15 18407760330637960895
42788 4 18411700988912498068
4463277 17 18411983563648970673
5104073 3 18340200770440437984
5374978 207 18341889697625969392
542803 24 16917348138759125712
59755656 520 13182735927417752189

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
13.82
1.26
0.73
2.04
0.05
0.06
-0.9
3.28
0.04
-0.01
-0.12
-0.09
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.704

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$