3826
  -OEChem-05072412333D

 32 34  0     1  0  0  0  0  0999 V2000
   -4.5944    1.6943    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    1.7621   -0.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -2.3545    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -0.7134    0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -0.2292    0.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7181   -0.3010    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.2786    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -0.6898   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018   -1.1450   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -1.1233   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -1.4107   -1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    1.1738   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.2829    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.1751    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    1.0190   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -0.4242    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    2.0436   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    0.6006    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    1.8344   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -0.8679    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.2590    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.4916    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    0.7321    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -0.9720    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -1.2273   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -1.7757   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064    2.6152    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    1.2143   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -1.3745    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    3.0046   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309    0.4383    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    2.6323   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3826

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 -0.15
11 -0.15
12 0.66
13 0.57
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
25 0.15
26 0.15
27 0.5
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 0.05
5 0.24
7 0.26
8 -0.33
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
3 1 2 12 anion
5 4 5 6 7 8 rings
5 4 8 9 10 11 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00000EF200000001

> <PUBCHEM_MMFF94_ENERGY>
56.3545

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.907

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676210186224314374
10498660 4 17346881160563784360
11221954 11 18050857623955105605
11370993 144 17313098627493807672
11552529 35 17024318641578273490
11640471 11 18202565081379991482
11769659 78 8790881882806473991
12236239 1 18202560705103904354
12403814 3 18341896346393663883
12633257 1 16660645193297975616
12670546 177 13038900058244329192
12892183 10 17530969106805092680
13103583 49 12036591739886784541
13583140 156 18334864887608086587
13675066 3 18412263969505554130
14178342 30 16443358567566885571
14289901 80 18334576867064371635
15238133 3 17895483514177945572
15342168 16 18188215423961467044
15653759 3 16226036825887678774
15775835 57 18272370905647893252
16752209 62 17417511627433058143
18186145 218 18272381905528578270
19049666 15 16734647707683882866
193927 3 11025792064165689088
19784866 240 9295293862787115585
19862831 5 17346881143515686208
19868273 293 17561083639531779158
20645476 183 18059568109583421615
20715895 44 17838334082553641433
21033648 29 16951125046224175237
21475661 188 17751068129289336333
21524375 3 18271247239224531254
21713013 43 11600007639141550457
21756936 100 18047483498090187644
21864079 5 18265336282099373924
231179 274 18412549799378610310
23227448 37 18410575132240048191
23557571 272 15983964020652689710
23559900 14 17532390680945939583
27216 239 18260829328001961021
2838139 119 18265038168493426325
351380 180 18259701190385645085
4028521 119 17418095442252797608
4175511 318 17846497066861343933
4409770 3 15245982325642700087
465052 167 12036316939241473625
474 4 18335699477083832666
4921388 177 14692566667416629093
633830 44 18409449215522822654
76465 3 11963690949205115193
77492 1 18130500929196300750

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
8.4
2.04
1.42
2.86
0.29
0.03
5.32
1.22
0.26
-0.39
-1
-0.33
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.464

> <PUBCHEM_SHAPE_VOLUME>
199.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$