53223705
  -OEChem-04252421023D

 34 35  0     0  0  0  0  0  0999 V2000
   -4.7430    0.1974    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -0.7196   -1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -0.0292    0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -0.4211   -1.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    0.0660    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.2338   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.0058    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    1.2780   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231   -1.0575    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    0.1545    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -1.0132    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    2.4573   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    0.3336    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775    0.2409    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.1826    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -1.0263   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -0.4989   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687   -0.7179   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161   -0.2895   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    2.1823   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -1.9742    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -1.9003    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    2.8394    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    2.2427   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    3.2645   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    0.6637    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    0.5026    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -1.6774   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938   -1.5470    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -0.8370   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3672   -0.0662   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6260   -0.1847   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316   -1.6354   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878   -0.7881   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53223705

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.08
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 0.09
16 0.28
17 0.16
19 0.63
2 -0.65
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
3 -0.57
30 0.15
34 0.5
4 -0.62
6 -0.14
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 19 anion
6 4 7 13 14 15 17 rings
6 5 6 8 9 10 11 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>
1

> <PUBCHEM_CONFORMER_ID>
032C211900000001

> <PUBCHEM_MMFF94_ENERGY>
64.916

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18130775803414504402
10354089 29 14979958081641235098
10366900 7 18260268546653506080
12011746 2 18408037420991203915
12236239 1 17022621970265960746
12592029 89 13470699143438630333
13288520 33 18409730664666178743
13533116 47 17894904093088280442
13760787 19 16081086009075122419
13862211 1 18334292080841766899
14115302 16 17240770622262208323
1420 363 18131071545544857279
14386348 63 18201723946294659414
14911166 2 18113616811797582083
15048467 5 14996279219770600799
15848700 24 18410008853903425613
18222031 100 18409161138917555689
187816 3 17748828518687106707
19141452 34 17917710249276424847
200 152 16081088177516563593
20344682 1 18273216382676156044
20645477 70 17346323640272192046
20871999 31 18040712546335046101
21150785 3 14779544634850333435
21267235 1 18335988653543696523
22079108 93 16128366099658990534
22224240 67 17346590902685194102
2297311 6 18339089211366196484
23175994 123 17632581539312448216
23402539 116 18335698325916591973
23402655 69 14562526284627347579
23557571 272 18411986819202565156
23559900 14 18189054351032928881
26918003 58 16630808828950669771
29717793 49 17167860838083201286
3009799 131 18259978280659455365
34797466 226 18340217357920795396
3545911 37 12973602236098250227
4325135 7 18343302608954677204
4340502 62 15769777970161267447
465052 167 16845577521577434238
474 4 14834966617696104562
5104073 3 16772956887571568298
542803 24 17095245808523534708
59755656 215 18335702723842550119
7495541 125 18272088331365309384

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
13.18
1.38
1.06
3.94
0.87
0.02
-4.62
2.05
1
0.17
-0.96
-0.09
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.795

> <PUBCHEM_SHAPE_VOLUME>
204.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$