4655
  -OEChem-04242410413D

 27 27  0     1  0  0  0  0  0999 V2000
   -4.1920   -0.2167    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.3390   -0.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    0.1025    0.1672 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1905    0.4321   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    0.2582   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -1.3495    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.9698   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.3302    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    0.0944    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -1.1301   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.1699    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -0.0601    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    0.7614    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -0.1917   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    1.4667   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -1.5698    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -2.0524   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -1.5832    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    1.3093   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -1.8083   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429    2.2911    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952    0.5178    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -0.9721    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    0.5745    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -2.0930   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967    2.0069    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   -1.1290    0.4210 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  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4655

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
3
4
6
10
2
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 -0.15
12 0.08
19 0.36
2 -0.9
20 0.15
21 0.15
25 0.15
26 0.15
27 0.45
3 0.27
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 cation
1 2 donor
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000122F00000001

> <PUBCHEM_MMFF94_ENERGY>
23.6881

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17989208153003452581
11031198 65 14764353734243929940
11132069 177 18273495684415206428
11401426 45 18273211994068924861
12119455 92 16343703205548469917
12251169 10 18342458153242180236
12932764 1 17703214161943300806
13024252 1 15574712478601333045
14144814 61 18411136900908670904
15219456 202 17489034751387129844
15375462 189 18334852831497379386
15775835 57 18272652337553709266
16945 1 18272099296553894613
200 152 16081082688595799640
20201158 50 13623529047817651904
20510252 161 17917154892529699377
20528008 55 18201994443382388741
20645464 45 17346883355371148285
20653085 51 12751224922247465203
20871998 184 17917150606147147791
22445834 79 18334292033153930530
22485316 2 15864067689075344928
23402539 116 18060411422570301821
23552423 10 18047757280374081261
2748010 2 17982472407649222389
369184 2 18412259519587126005
449060 50 18273494581104600356

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
7
1.26
0.89
3.79
0.07
0.05
0.09
-2.1
-0.38
-0.04
0.15
0.03
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.665

> <PUBCHEM_SHAPE_VOLUME>
139.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$