50942
  -OEChem-04262400333D

 33 35  0     0  0  0  0  0  0999 V2000
    3.1326   -0.7290   -0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    1.2294    0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    2.2681    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    0.4145   -0.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.5586    0.6955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -1.0369   -0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    1.3633   -0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -2.3182    0.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    0.1817    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.4907   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -0.0553    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.1525    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.8100   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    0.6299   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    1.2958    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -1.9250    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.2504   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -2.2356   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    2.6972   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    1.0893    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.4332    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    1.0891   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -1.3493   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -1.3465    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277    0.7677   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046    1.1070   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -2.5779    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   -1.9876   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -2.8335    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -2.8142   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    3.4931   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    2.7880    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    2.8075   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50942

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
7
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.56
11 -0.24
12 0.29
13 0.28
14 0.28
15 0.71
16 0.04
17 0.69
18 0.3
19 0.3
2 -0.56
27 0.15
3 -0.57
4 -0.57
5 0.05
6 -0.42
7 -0.42
8 -0.57
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 5 8 16 cation
5 1 2 10 13 14 rings
5 5 8 11 12 16 rings
6 6 7 11 12 15 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>
0000C6FE00000001

> <PUBCHEM_MMFF94_ENERGY>
34.2903

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335130999212297245
10756046 5 18196088841733413470
11458722 379 18410293601117552198
12119455 92 13695859355125270130
12173636 292 18409162199362865524
12236239 1 17603579734212704032
12251169 10 8646763396290823170
12916748 109 18334582343073326912
12954195 1 18200883867792251252
14790565 3 18340213977634515641
15196674 1 18410856594316065060
16945 1 18339062840483068993
18186145 218 18334569148881202084
19591789 44 18192714673008850363
200 152 16773801385563142166
20300324 65 18413109489093222758
20510252 161 18413110592841880360
20645476 183 17749388199759413827
20645477 70 17418103083674857390
20871999 31 18412263956029957924
21501502 16 18192705653245044019
21524375 3 18114463362240764058
21637258 2 15625927764693524367
22182313 1 18050545633535820065
2334 1 18123175819802601897
23366157 5 17753047194073612666
23402539 116 18410849988914885374
23493267 7 17894351085588296067
23557571 272 18271536389244379542
23559900 14 18342738533888408344
25147074 1 18123456190919846617
2748010 2 18049985986449107721
2838139 119 16154806008664384159
4028521 119 18408884023074129268
474 4 17385732378520154414
559249 180 18336826369672037290
69090 78 18343021094943283750
9709674 26 18341342162463531038

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
8.41
2.48
0.83
6.67
0.23
0.03
1.01
-2.88
-2.27
0.08
0.3
-0.07
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.995

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$