199214
  -OEChem-04252405503D

 33 34  0     1  0  0  0  0  0999 V2000
    0.0281    2.4287    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    1.3933    0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -1.2954   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369   -0.1401    0.5854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    0.8714    0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9998    0.2840    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -1.0829   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -2.0071   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -1.2558   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    1.1096    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.7781   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -1.6015   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    0.5857    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -0.7686   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.4929   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -1.7922    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    1.4862    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -2.7200   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -2.5795    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312   -0.9041   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -1.9486   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571    0.2911    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    2.6356   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    1.2488   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    2.1820   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -2.6610   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197    2.8168    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    1.2952   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.8124   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    2.5145   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -0.9955    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -2.1612    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -2.6201    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
199214

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
7
1
5
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 0.08
12 -0.15
13 0.08
14 0.08
15 0.28
16 0.28
2 -0.36
22 0.36
26 0.15
27 0.45
3 -0.36
4 -0.9
5 0.41
6 -0.14
7 -0.14
8 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 4 5 6 7 8 9 rings
6 6 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00030A2E00000002

> <PUBCHEM_MMFF94_ENERGY>
57.4018

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338789014321288723
10608611 8 18410008840591359773
10756046 5 18336838524043856846
10967382 1 18268429220876289171
10980938 120 18412267272003179626
11132069 177 18272083847055624227
11206711 2 18268428117154148997
13140716 1 18412544271339092722
13380535 21 18339654428603258070
14144814 61 18341896337270927483
14325111 11 18410857663594220609
15196674 1 18411700998051026307
15219456 202 18408882919162142941
15375462 189 18340498870908418955
15442244 35 18337952290393917626
15536298 74 18343303682569647014
15775835 57 18340216279351019717
16945 1 18125447410092337990
17844478 74 18187377553415010217
18186145 218 18339649953342346356
18619055 16 18410009914275109500
21267235 1 18411710888870559838
21501502 16 18411419526889280575
21501925 9 18339631296184007450
2334 1 18340486758958348934
23366157 5 18040715888067262166
23402539 116 18055334860719246335
23463225 33 18410855451759948738
23532345 88 18187082854033574188
23552423 10 18334858329039882050
23559900 14 18199465464314013734
2748010 2 18341894099429306006
335352 9 18123189004597768431
5104073 3 18411704296591256851
5255222 1 18269269239312575713
53812653 166 18129380573860044536
53812654 25 18131623495865487382
63268167 104 18412829118112946449
7364860 26 18343021112439527466
8809292 202 18335425647054392267

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
5.79
2.46
0.82
0.78
0.23
-0.03
-0.6
-0.27
0.31
-0.05
0.12
0.11
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.299

> <PUBCHEM_SHAPE_VOLUME>
173.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$