21002782
  -OEChem-04252410093D

 37 39  0     0  0  0  0  0  0999 V2000
    2.3139    2.8785    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595   -0.5227    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    0.7108   -0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -2.5714   -0.0467 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -2.6437   -0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -0.7319    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515   -0.1387   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    0.4502    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    1.0246   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   -1.2280   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    1.8066    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -0.5249    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -1.3002   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    0.8790    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435   -0.6322    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    1.5204    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -3.2062   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    0.7637    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    3.4660    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -0.8344    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -1.6629    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -1.0040   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.1661   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247    0.2120    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    1.3397    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    1.9326   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185    1.2157   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5124    1.9769   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    2.7445    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7661    1.5571    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    1.4895    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -1.2025   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -4.2886   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112    1.1906    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    4.5521    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    3.2341   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    3.1916    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  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
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21002782

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.41
11 0.27
13 0.31
14 -0.15
15 -0.15
16 0.08
17 0.47
18 -0.15
19 0.28
2 -0.84
3 -0.81
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.62
5 -0.62
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 cation
3 2 4 10 cation
3 4 5 17 cation
6 12 13 14 15 16 18 rings
6 2 3 6 7 8 9 rings
6 4 5 10 12 13 17 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>
01407A1E00000001

> <PUBCHEM_MMFF94_ENERGY>
76.7531

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041567936195125015
10411042 1 17690561883800602574
10608611 8 18261674783776835677
10967382 1 18338797801961305438
11471102 20 18338797797450125311
11640471 11 17847061069229510561
11725454 13 16953617716092710775
12173636 292 18123189275207159740
12236239 1 17488453088456677047
12390115 104 18050864504608771276
12403260 363 18266721657896608422
12730499 353 18408329878273065675
13134695 92 18120931702989473350
13140716 1 18335698390425594882
13583140 156 16807264008226568240
14123255 52 18339363088181990872
14790565 3 18337966636054840884
15219456 202 18188215299581624859
15342168 16 18336830896034694093
16945 1 18411416198648510638
17134986 127 18411702118773694646
1741750 31 18124875917913390088
1813 80 17411911569789240102
18186145 218 18272097110109579118
18219364 16 18409456907223498883
18785283 64 18334019384282285001
19049666 15 17752483149229961063
20157964 124 18339356371697165333
20510252 161 17836930375075740970
21041028 32 17833828274658199271
21524375 3 18271242853857128718
21639500 275 18338789031590646911
22182937 141 18124038094063051536
2255824 54 18342174423434162494
22854114 111 18411418375959241135
22892500 29 18336547093100942655
23175994 123 18048885086956623031
2334 1 18050846921006808462
23558518 356 18044937028717302322
23559900 14 18337671889375523411
238 59 17830410030546650885
25 1 18409446964416633822
27216 239 18044656640272138393
2748010 2 18193844962382598014
3060560 45 18200314316754093598
335352 9 18410855469651838348
350125 39 18194126437000735946
474 4 18412822482367563377
49207404 50 18188504565544361379
495365 180 18341037567213518921
5939293 188 18338230462641082386
633830 44 18272937132513863709
7364860 26 18339080367585513182
77492 1 17488454192321333335
7808743 9 17832147499896517380
81228 2 17399515018677985738
8272917 22 18270122284410726503
84936 182 18202273740673894593

> <PUBCHEM_SHAPE_MULTIPOLES>
365.22
7.63
3.51
0.91
6.11
0.2
0.02
6.1
-0.38
-3.65
-0.03
0.83
0.05
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.491

> <PUBCHEM_SHAPE_VOLUME>
200.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$