3055
 OpenBabel05082101303D

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.9419   -1.0940    1.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -0.7974   -0.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -1.2344    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063    0.4204   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -0.5800   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -1.5135    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    0.1952   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7084   -0.2994    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -1.8815   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -1.6730   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -0.6249    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    0.7849    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -0.5664    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    1.4710   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    0.5747    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    1.2934    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -1.6579   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    2.7499   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.6274    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    2.5723    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249   -1.6051   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    3.3007   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -0.4626   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -0.4865    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -2.1786    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.7112   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    1.2595   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.1813   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.2135   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894   -1.7924    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571   -2.3684    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -0.5392   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8452    1.1283   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740   -0.5530    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5522    0.5023    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -2.6527   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -2.2794    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -1.4187   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -2.6737   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -1.7492    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    1.0516   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    1.4284    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.7693    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -2.5817   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    3.3158   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918    1.5131    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    3.0013    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -2.4550   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    4.2958   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059   -0.4229   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 21  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3055

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
11 0.57
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 0.27
4 0.27
40 0.4
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.27
50 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 cation
6 12 14 16 18 20 22 rings
6 13 15 17 19 21 23 rings
6 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00000BEF0000001D

>  <PUBCHEM_MMFF94_ENERGY>
79.4569

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18270113483917365197
10688039 33 18334014969319792021
11421498 54 14201666534321774317
11545043 162 17458631172622097947
11646440 116 18413114969903977059
12011746 2 18335973204282394143
12166972 35 17917424389380392683
12236239 1 17132114654381348255
12293681 25 12902396647381249672
12293681 4 18187092771118407203
12422481 6 17914353289546599147
12507557 5 18411704322624810459
12516196 113 18343016709602183363
12633257 1 18265072365370833155
12788726 201 18336825295507570994
13004483 165 18410847729556430666
13134695 92 18059571438256928865
13544653 18 18343863311890973349
14170010 4 18342171207099451289
14341114 176 18408892858339010203
14790565 3 18341899584113631681
14840074 17 17989490735991906140
14955137 171 18341902938757006643
15081414 286 18341614849483421196
15131766 46 14259627397613391018
15238133 3 18335435538812247061
15849732 13 18060138769219189703
1601671 61 18413105082404009967
17357779 13 18270951358900973845
1813 80 18270415935292570116
18785283 64 17826519047885438157
19141452 34 18059570329907479406
21033648 29 17988064643899359187
21033650 10 15793426120312522822
21041028 32 18410581703661765517
21236236 1 18201159832320828512
21267235 1 18411707573123860070
21285901 2 18131074775244291486
21641784 216 18263943076212808044
22182313 1 18266432409034652580
23175994 123 18410294722552409405
23402539 116 18273208707575262558
23557571 272 18339081480298391892
350125 39 18343300350065376592
469060 322 17313388868441124236
5104073 3 18200025115753378626
5283173 99 18115302272211757661
7495541 125 17749961080093740307

>  <PUBCHEM_SHAPE_MULTIPOLES>
462.48
11.04
2.77
1.18
3.72
2.22
-0.12
-5.14
-0.02
-0.13
0.14
0.49
0.19
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
982.412

>  <PUBCHEM_SHAPE_VOLUME>
257

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
