6018993
  -OEChem-04182422143D

 37 39  0     0  0  0  0  0  0999 V2000
    0.0004   -2.2989    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    0.7677   -0.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859    0.7652   -0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.7167   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    0.9036   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    0.9008   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -0.3941   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -0.3953   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.1397    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -0.9166    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.9172    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -0.3342    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -0.3354    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -0.6948   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.5322    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113    0.5670    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -0.6632   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893   -0.1175   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987    1.0539    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    1.0878    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7724   -0.0881   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    2.0210    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    2.6343   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    0.6853   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    1.5333   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    1.5289   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    0.6808   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -1.8524    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -1.8506    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -1.3993   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    0.8048    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    0.8658    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619   -1.3412   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503   -0.3604   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296    1.7405    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    1.7997    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201   -0.3062   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 18  2  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  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 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6018993

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.18
11 -0.18
12 0.03
13 0.03
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.16
2 -0.62
20 0.16
21 0.16
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
5 0.14
6 0.14
7 -0.12
8 -0.12
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 2 12 14 16 18 20 rings
6 3 13 15 17 19 21 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005BD7B100000001

> <PUBCHEM_MMFF94_ENERGY>
61.109

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18114761368224687607
11045977 3 17988922314039172298
11089746 13 18131349717586060032
11646440 116 18340217349067175225
11796584 16 14996281409702866449
12011746 2 18410293618661418216
12107183 9 16767911112415271187
12166972 35 14189570862159001851
12236239 1 18131911551143474311
12507557 5 18259989292966080249
12516196 113 18409448098367238181
12616971 3 16009032825789577158
12788726 201 17458900448953145560
13533116 47 18040990688638954482
14251764 18 17312823784489875249
14528608 73 17989484130147841162
14933364 13 17561367283414194321
15048467 5 18202282502396212985
15142383 8 15647042759664465430
15183329 4 16630252437179941322
15788980 27 15554445197714207629
17834072 33 17060617806487781134
17980427 23 17775575243156610993
19489759 90 17132117935799269689
21150785 3 17632291302617913999
21236236 1 18261672558968563077
21298829 104 18338235943700353813
21641784 216 17459202793270634372
21792934 111 18115573860395013160
221357 26 17846782889031000752
22224240 67 18187366536919147099
23402539 116 17132112438014433365
23536379 177 16988846063998225422
23559900 14 17489297633608821035
23569914 2 16553635082248917176
23569943 247 18125165930985392162
23845131 108 17328016573553586748
26918003 58 16153709825483280673
300161 21 18409726253444959739
314173 85 18260550021614749317
34797466 226 16702306784111933821
34934 24 18260260858667879171
4072396 5 17821718421178177082
4073 2 18271806878053884750
4340502 62 15068621582782328944
4463277 17 18261112967257125692
5104073 3 17750803331411893792
542803 24 17703789215003837907
6328613 192 18336271253264249244
7226269 152 17530683208344610049
7495541 125 15285650914297355509

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
15.91
1.43
1.12
0.02
0.12
-0.02
-3.61
-0.17
0.04
-0.13
-0.05
-0.15
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.076

> <PUBCHEM_SHAPE_VOLUME>
224.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$