6047
 OpenBabel05082101303D

 25 25  0  0  1  0  0  0  0  0999 V2000
    2.3649    2.1169    0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    1.7386    0.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -0.0442   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    0.9286   -1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -1.6178   -0.8145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992   -0.7950    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -0.6347    0.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0117   -0.5907    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    0.6801    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -1.6781    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.8689    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    0.7328   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -1.4894   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -0.2161   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -1.7883    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -0.0822    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -0.7792    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    1.5280    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -2.6761    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -2.3435   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -2.5522   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -1.4464   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    2.0625   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    2.6171    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -0.9029   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6047

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.15
11 0.08
12 0.66
13 -0.15
14 0.08
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.36
22 0.36
23 0.45
24 0.5
25 0.45
3 -0.53
4 -0.57
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
3 2 4 12 anion
6 8 9 10 11 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
18

>  <PUBCHEM_CONFORMER_ID>
0000179F00000009

>  <PUBCHEM_MMFF94_ENERGY>
29.3367

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

>  <PUBCHEM_SHAPE_FINGERPRINT>
12491281 212 18337395937346661241
12897270 3 18339918311642006535
12932764 1 18408606976103368186
13132413 78 16522125188041354946
13299463 15 18271523208005591747
13764800 53 16443632285901172237
13839132 238 17531242820834044847
15775835 57 18114745923807166821
16945 1 18340481154004798906
17844478 74 18115888428157984811
18186145 218 18201445800286699456
19973954 147 18409730677071201769
20201158 50 18410575054714482322
20361792 2 15195560230184155075
20653085 51 18411142428631846921
21501502 16 18261388918921880291
21947302 44 18409160013293102946
22802520 49 18334861593119834729
23402539 116 17822570633179734003
23402655 69 18340199675271470501
23557571 272 17753622534949238266
23559900 14 18339931429463989950
25 1 18190185593894678138
2748010 2 18338239391783086920
305870 269 16805876278132868138
5084963 1 18201159978391836602
528886 8 18341894043600084058
549884 4 18264200327367635929
63268167 104 18263927639751555808
81228 2 17315660614172577259

>  <PUBCHEM_SHAPE_MULTIPOLES>
259.66
5.01
1.86
1.08
0.82
0.24
-0.09
0.99
-1.32
0.02
0.01
-0.5
0
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.463

>  <PUBCHEM_SHAPE_VOLUME>
146.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
