54716441
  -OEChem-04192416563D

 28 29  0     0  0  0  0  0  0999 V2000
   -3.2399    0.6517   -0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    2.5506   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -1.9785   -0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.5371   -0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3589    0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.5605   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    0.8055   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    1.1970   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -1.1786   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -0.9304    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    0.2775   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    1.7668   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    0.0350    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -2.9545    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.3826    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    0.8318    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -1.9757    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    2.8299   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -3.1573    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -3.2184   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -3.5868   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    2.1458    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644    2.6681   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387    0.3401    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -1.3403    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    1.1194    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    1.6323    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -0.0967    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54716441

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 0.09
12 -0.15
13 0.1
14 0.3
15 -0.15
16 0.28
17 0.15
18 0.15
2 -0.53
22 0.15
23 0.45
24 0.4
25 0.4
3 -0.57
4 -0.48
5 -0.9
6 0.12
7 0.03
8 0.05
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 5 cation
1 5 donor
6 4 6 7 8 9 11 rings
6 6 7 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0342E81900000001

> <PUBCHEM_MMFF94_ENERGY>
61.7905

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338516343900563998
11132069 177 18412538816968016320
11471102 20 18338513028507733885
12251169 10 18411704274625887065
12382932 28 18412265068521498121
13140716 1 18410577326783778809
13221675 6 18409449158996988522
13380535 76 18412261718436600575
13897977 150 18411415116036852493
14325111 11 18338796822555839628
14790565 3 18267040395952154516
15196674 1 18338796822460692708
15309172 13 18410297994969316497
15375462 189 18040426668953320010
15442244 35 18338514248399609194
15775835 57 18409733962652539920
16945 1 18338511933011323117
17804303 29 18412828010396538188
18186145 218 18413671309586484708
193761 8 17689996734891685500
19591789 44 18050856519926756494
20510252 161 18199751508233438369
20588541 1 18412266099207978615
20645476 183 17896339067209793750
21267235 1 18338242655715787967
21501502 16 18267022937019969684
2334 1 18266177425368023359
23402539 116 18342727516384645364
23419403 2 15464289831298662095
23463225 33 18335701675795942796
23493267 7 17385997322220925489
23559900 14 18343022229595566460
2748010 2 18337952414847599607
335352 9 18410854322167615604
43471831 8 18191302680824411826
5104073 3 18338794619675272728
528886 8 18411412912544562891
53812653 166 18341891879194932178
54173680 148 18192712460821124410
58807428 26 18410005529208628282
69090 78 18342170072552903983
7364860 26 18125439705021664598
81228 2 17905312275903631667
8809292 202 18334859437231050394

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
5.75
2.55
0.67
1.32
0.96
-0.06
-0.96
-0.94
-0.59
0.11
-0.24
-0.07
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.427

> <PUBCHEM_SHAPE_VOLUME>
166.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$