5790
 OpenBabel05082101303D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -3.5783    1.9673    0.3508 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    1.2462    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -0.2240    1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    0.3728   -2.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -2.2554   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178   -0.3583   -0.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -0.0576    0.5112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -1.3110   -0.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -0.4515    0.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7725    0.1177    0.9872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6586   -1.0858    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    0.8789   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5879    0.7882   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -1.2772   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    1.0008    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    0.9357    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.2867   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -1.0718   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    0.3336    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -1.5408   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.8400    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    1.6586    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    1.7655   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    0.0818   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -1.0916    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    1.9043    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -2.1779   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.3316   -3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  6  0  0  0
 10 11  1  0  0  0  0
 10 19  1  1  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  1  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5790

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.15
10 0.58
12 0.28
13 0.28
14 0.69
15 -0.04
16 0.16
17 0.62
2 -0.56
25 0.4
26 0.15
27 0.37
28 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.47
8 -0.49
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 donor
5 2 9 10 11 12 rings
6 7 8 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0000169E0000000E

>  <PUBCHEM_MMFF94_ENERGY>
55.1784

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.749

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18201733867827518300
12202030 40 16199595817054193326
12491281 212 18260275160992818569
13296908 3 16415483743983315425
13538477 17 18262229044658353234
13705890 14 16487258772423448468
14115302 16 18334850649707019674
14144814 61 18411415115989438425
14993402 34 18334579065944864397
15342168 16 15719685371303419694
15775835 57 18187089468046015044
16752209 62 18343301470308172151
16945 1 18342180006838815443
17357990 137 18187373103517804588
1813 80 17460304453141810314
18175812 5 14418132911308687971
18186145 218 17632303341205704697
19107657 47 16878215394539677233
19107657 9 18261398827622272829
19422 9 17967813859807777891
19786989 88 16226050037096337482
20279233 1 16702017599563230406
20645476 183 18041848440040144223
20671657 53 15482129180037070716
20871999 31 18129680680378550420
21486144 27 15502376759450058768
2255824 54 17313099735832935522
22892500 29 15647326429527719522
23175994 123 15720501059045106922
23402539 116 17916848175740013496
23463225 33 18337381635047692915
23526113 38 16988561342174296090
23557571 272 17560795550126097864
23559900 14 17846218826728210520
25 1 17095819797112794524
2748010 2 17767110278947993195
474 4 17023473082834992204
4990 188 17418089936494945359
5262128 65 17560260118234259652
57096353 35 18409724084644490783
633830 44 17604722053463086065
74978 22 18337956804367518496
77492 1 18113896074153939952
8030462 33 18335143119578208664
9981440 41 17395008099410550848

>  <PUBCHEM_SHAPE_MULTIPOLES>
303.27
7.04
1.6
1.37
1.86
0.25
-0.41
-1.45
-1.49
0.54
-0.07
-1.55
-0.21
-1.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.913

>  <PUBCHEM_SHAPE_VOLUME>
169.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
