53355472
  -OEChem-04252412093D

 39 41  0     0  0  0  0  0  0999 V2000
    0.6191   -2.9776    1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -1.4092    1.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    1.1493    0.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -1.4713   -1.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    0.2620    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -1.2009    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -0.2553    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.8652   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    0.7469    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -1.9219    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -1.9195   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -0.2721    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.9095   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -0.0431    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    1.9909   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    0.7727   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    1.8636   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -0.4881   -2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -2.1127   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    0.4111    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    2.4452    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641    1.6552    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.0191    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291   -3.0039   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   -1.1238    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    2.7951   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -1.0029    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    2.6202   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280    0.7294   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    2.6867   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889    0.3161   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -0.9714   -3.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -0.0407   -2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -2.8781   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -1.3773   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -2.5896   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.2009    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420    3.4130   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804    2.0093    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  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
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53355472

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.62
11 -0.05
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.37
19 0.37
2 -0.55
20 -0.15
21 -0.15
22 -0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
37 0.15
38 0.15
39 0.15
4 -0.84
5 0.35
6 0.03
7 0.12
8 0.18
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
6 7 8 12 13 16 17 rings
6 9 14 15 20 21 22 rings
7 2 3 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
032E23D000000001

> <PUBCHEM_MMFF94_ENERGY>
100.1645

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.532

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 15793416211558966695
12035759 4 18269536356398024743
121448 382 18119790642079761986
12173636 292 18189625002205388788
12592029 89 18262247616218046576
12633257 1 17531807918271277233
12714826 92 16558190556506338686
12788726 201 18201145659451354839
13140716 1 17111838272627393184
13149001 5 16845276276855762833
13583140 156 17679299668365199587
14251751 93 18343587343146686813
14787075 74 18337680814227523667
14790565 3 18187662309847845452
14955137 171 18046341934384986210
15342168 16 17822305629360171916
15534591 1 18341615940214930986
16752209 62 17774420777026215519
16945 1 17972889055210536073
17980427 23 18269822272920064800
20261772 1 18341337746640804881
20600515 1 16916773051270474408
21524375 3 18341059540118492681
21756936 100 18263654012355529308
21864079 5 18335140920993082248
22620623 9 17060051614008099207
229495 10 17970614204492035005
23227448 37 18411144653234969549
23402539 116 18412261762072043236
23419403 2 17026273285394678479
23557571 272 16916210221707940634
23558518 356 18051975015288901296
23559900 14 17828202099708430531
23566358 27 18337110042849349946
2748010 2 16969964980096752018
298252 57 17917438604899417386
34934 24 18341612585835092385
4340502 62 18041011622140152441
474 4 18260267434378282240
5104073 3 18042134167324791585
53917941 68 18338504352726796692
633830 44 18334299760237854974
81228 2 17909255120453646737
8272917 22 18190188879634454097
90525 40 18273211967681884183
9999458 23 18188503358521439830

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
7.98
2.8
1.59
4.16
0.6
0.79
-4.5
-0.26
-1.15
0.05
-1.07
0.92
-1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.746

> <PUBCHEM_SHAPE_VOLUME>
231.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$