16421
  -OEChem-05072405583D

 35 36  0     1  0  0  0  0  0999 V2000
    1.7562   -1.6288    2.4892 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -1.0152    0.6247 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4714   -1.5699   -0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -1.7179   -0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627    1.1983    0.8271 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.6531   -0.2826   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    0.2585    0.0437 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8823    0.7027    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -1.1233   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    1.0995   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    1.6155    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913   -1.3177   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    2.4428   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    2.9589    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -0.0790    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -1.7092   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    3.3725   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -0.2065   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    0.3792    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124   -1.2508   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -2.1268   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    0.3861   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.3087    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -0.2551   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.4836    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    2.7640   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    3.6827    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    0.3924    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -2.5228   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    4.4181   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    1.1905    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -1.7312   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -1.8432   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -3.1970   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643   -1.9762   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
16421

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 -0.15
11 -0.15
12 0.28
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.13
19 -0.15
2 1.36
20 -0.15
22 0.15
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.35
30 0.15
31 0.15
32 0.15
4 -0.55
5 -0.52
6 -0.52
7 0.91
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 5 anion
1 6 acceptor
6 8 10 11 13 14 17 rings
6 9 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000402500000001

> <PUBCHEM_MMFF94_ENERGY>
50.0293

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17313106332818175963
10382601 240 17969486264544525944
10465860 228 18337107985538357580
10906281 52 18116438223344295184
11582403 64 15550769724149253584
11640471 11 18194678391906321285
12166972 35 18202281390411049049
12553582 1 18263068938646102554
12616971 3 18131637785991697595
12617007 42 18340775866719692390
12633257 1 16009857506602159825
12788726 201 18045787784988469458
13134695 92 18409732850725476420
13149001 5 17969805118927711738
13583140 156 17822290159447095315
13590594 115 18337118843310991320
14115302 16 17632576054428318107
14170010 4 18412825802487988000
14713325 29 15871712796109693636
14955137 171 18267888106610733362
15475509 8 18056498161512603982
1601671 61 18195529190325002574
17492 89 18269835487579984183
17980427 23 17913737722096397610
1813 80 18338234856682815446
18186145 218 18114452431691667167
18335252 114 18339918209222519253
18681886 176 18272363174628048563
20671657 1 18339367464721789764
21033648 29 17559092303730682339
21285901 2 17913780418683363838
21503847 285 18407757045003849331
21524375 3 17684918486168106568
21709351 56 18341325601132441207
2255824 54 18260824925512978178
23419403 2 15004649767454473890
23557571 272 14548471192823813419
23558518 356 17755015642394857802
23559900 14 18201994447704106643
312423 11 18341614884117511807
474 4 18042679684026673145
57262259 84 17981614767289460430
5895379 119 17273996665189367201
59755656 215 18342177821354998628
633830 44 18114739438522743771
7364860 26 18341893043352699720
84936 182 18127409183787011840
9971528 1 18343297055313790074
9981440 41 17620186976877190744

> <PUBCHEM_SHAPE_MULTIPOLES>
411.41
9.3
3.21
1.5
9.98
2.41
-0.59
-2.05
1.43
-4.33
0.35
-0.81
-0.36
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.123

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$