21789
  -OEChem-04252401243D

 27 28  0     1  0  0  0  0  0999 V2000
   -0.8943    1.2875    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    0.4176   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -0.8608   -0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -0.9758   -0.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3439   -0.0206    0.4243 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1510    0.0732    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -2.4303   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    1.3439    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    0.2796    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.7964    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    1.0294   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -0.7098    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    1.1160   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    0.2464   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -0.6775   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -0.3106    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -1.5909   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245   -2.5856   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -2.7554    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -3.0928   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381    2.3235    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    1.2701    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -1.5432    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    1.7102   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -1.3864    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.8581   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    0.3134   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21789

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
9
3
1
6
10
8
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
17 0.37
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.73
4 0.3
5 0.42
6 -0.14
8 0.34
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000551D00000002

> <PUBCHEM_MMFF94_ENERGY>
38.0915

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17095529508720670222
11471102 20 17748825211572948468
12236239 1 18334294262521389000
12932764 1 14924215066958759976
13221675 6 18408605872375608346
13380535 76 18343304751389165774
13538477 17 18337387244375117002
13581323 91 18201996612372411352
14115302 16 18341333366037718444
14144814 61 18409730655685997040
14325111 11 18411420583345753360
14993402 34 18409731755002517508
15279307 12 18335137613715446010
15309172 13 18412271618489023411
15342168 16 16589728965639360740
15669948 3 18271242845404285910
15775835 57 18261115187865974468
16945 1 18202285822405893523
17844478 74 16153421736135563150
18175812 5 14923953357136663354
18186145 218 17749383780443534478
19026448 4 16515684433872959537
19422 9 18260547856924734778
20279233 1 16343985823265893614
20510252 161 17988364775771379097
20645476 183 18262243329772262455
20645477 70 17822285739023817075
23402539 116 18131060528647840125
23402655 69 18186800257838628532
23463225 33 18336825282243126802
23557571 272 17700973499206654562
23559900 14 18060700620146117216
2748010 2 16465017516056313580
474 4 17678744659843875404
53812653 8 18412829070815675401
69090 78 18413386544538055806
74978 22 18340204218987926500
77492 1 18334011696512182872
8272917 22 17750512875948496491
9981440 41 17469885953811678128

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
6.61
1.67
0.87
0.77
0.7
0.01
-1.3
-0.06
0.35
-0.18
-0.33
0
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.788

> <PUBCHEM_SHAPE_VOLUME>
151.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$