4048638
  -OEChem-04242413183D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.7213   -2.4772   -0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    2.3520    0.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -1.5697    0.2295 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1811    0.6136   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -0.2010   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    0.1379   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    1.2485    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.7249    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    1.9784   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.1350   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    1.1496    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329   -1.2492   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -0.1231    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -1.0507   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    0.3915   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -1.3503    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    0.0918    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    2.7181   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    3.3005    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -2.0155   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    2.0256    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -1.9281    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -1.0415   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -2.3827   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -0.2281    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -3.1445   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
4048638

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
18 0.15
19 0.27
2 0.03
20 0.15
21 0.15
22 0.45
23 0.45
24 0.45
25 0.15
26 0.45
3 -0.85
4 -0.18
5 0.18
7 -0.15
8 0.5
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
5 2 4 6 7 9 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
8

> <PUBCHEM_CONFORMER_ID>
003DC6FE00000002

> <PUBCHEM_MMFF94_ENERGY>
19.1105

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409452487691711969
11769659 78 18337389447593067639
12382932 28 18343022147041485618
15375462 189 18263378017250510976
16945 1 18341343192807048637
17804303 29 18270965635583086642
17841504 4 18267585886735877737
18186145 218 11314304997815585454
18511873 20 18334017159710680769
20645477 70 18049999193294948567
20871998 184 18201434727760887806
20871998 22 18339359781188645506
21501502 16 18267873950435286389
21501925 9 18268984461210381458
21650355 55 18339068286306609984
232386 152 18409735053838055382
2334 1 18196094558519253829
23402539 116 18200865172443352669
23463225 33 18409733958494716206
23552423 10 18047197624460167773
23559900 14 18269269081068490806
2748010 2 18268712877823155861
5493415 88 18411979208288070218
5902787 121 18410011061316090746
6338986 31 17984403394390518759
7364860 26 18126286578278275592

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
5.27
2.32
0.69
3.77
0.12
0
-3.36
0.7
-0.57
0.02
0.16
-0.02
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.162

> <PUBCHEM_SHAPE_VOLUME>
140.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$