4593
  -OEChem-05062414513D

 29 31  0     0  0  0  0  0  0999 V2000
    4.7564   -0.8113   -0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.2541   -0.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -1.6997   -0.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    0.4506    0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    2.7929    0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -0.1459    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.3436    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -1.5700   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.0632   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.2450    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.1599    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    0.8058    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    0.0254    1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    0.4797   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.7018   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -2.8827   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -0.6554   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077    0.5970   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    1.8532    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    0.0928   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -0.3279    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    1.7829    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    0.0095    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -2.6393   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    0.5356   -2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -2.7770   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -3.5507    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -3.3706   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.7794   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  4 18  1  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4593

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.14
11 -0.15
12 -0.15
13 -0.11
14 -0.3
15 0.08
16 0.14
17 0.62
18 0.08
19 0.49
2 0.33
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
25 0.15
29 0.15
3 -0.54
4 -0.57
5 -0.56
8 -0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 donor
1 5 acceptor
3 2 4 10 cation
5 2 4 10 14 18 rings
6 2 6 9 10 11 13 rings
6 3 7 8 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000011F100000001

> <PUBCHEM_MMFF94_ENERGY>
45.9244

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.635

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18411420592447189430
11543360 7 18341321250225107471
11725454 13 17822554097333610985
12119455 92 18261106383135505858
12236239 1 17561082471121280947
12403259 415 18187092766522713641
12616971 3 17917999351740155825
12633257 1 15502370166612215996
12730499 353 18261115153901959491
13583140 156 17821730554645437498
13631057 29 17913196844244245927
13760787 19 17989481897550733607
13760787 5 18131356306018536201
14251757 5 17271994656552827855
15219456 202 18113904870246994675
15342168 16 18263928907031185084
15375358 24 17967248702357256181
16752209 62 16271634574056306327
1813 80 17556593054083123174
18186145 218 18342184375200155582
192875 21 17989207032085638616
19862831 5 17703789215024852527
200 152 18130504141725985923
20279233 1 17822300045929002091
204376 136 18338800116790363978
20612939 158 18342741819206197412
20645477 70 18411139108669872494
21033648 29 17748823012133312533
21065201 7 16443351952905662803
21499 59 18341613749760485038
21709351 56 18200033919671417788
2255824 54 18272091535342827502
23402539 116 15984816000335154885
23557571 272 17313401014866820523
23559900 14 16950566519749451762
29717793 49 17489588918027202077
3060560 45 18340486677839650718
474 4 18343021112138808256
495365 180 18336816550727419760
5104073 3 18334577970564648275
57096353 35 17417809560634431253
633830 44 17987822746597952624
77492 1 17561085765482542403
8272917 22 18198910218998898743
9999458 23 18260267443585687662

> <PUBCHEM_SHAPE_MULTIPOLES>
365.22
9.87
2.02
1.19
1.73
0.4
0.23
-4.49
-1.65
-3.19
-0.16
1.57
-0.07
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.666

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$