54686436
  -OEChem-04202412303D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.0193    2.9974    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -0.3768   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -1.0690    0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -0.6955    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    0.6703    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    1.6760    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -0.1209   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -1.6666    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    1.0208   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    1.3035   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -2.4856    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -1.2980   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.0444   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -2.7298    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    2.0645   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892    2.0393   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -2.9564    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341   -2.9688   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -2.6241    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -2.0612   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    0.3360   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    3.5504    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54686436

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.14
11 0.3
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
2 -0.57
20 0.15
21 0.15
22 0.45
3 -0.48
4 0.12
5 0.03
6 0.05
7 0.62
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
034272E400000001

> <PUBCHEM_MMFF94_ENERGY>
37.3944

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.32

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338799017157325922
11206711 2 18265337192289094892
12032990 46 18410300206888380515
12382932 28 18339920519234052522
12423570 1 17125659610276602198
12524768 44 18342462534103703462
13140716 1 18050567644689473881
14648413 74 18048033261982040753
16945 1 18410575106190695392
193761 8 17762337315771690023
20201158 50 18409164419855935758
20510252 161 18199746947247403256
20588541 1 18411984680044886630
20871998 184 18201154334746618598
21501502 16 18267026050971330088
2334 1 18050287269287603106
23402539 116 18270948077419450119
23463225 33 18408886222097326122
23552423 10 18261116227411434366
23559900 14 18342741776847075894
241688 4 18410573976598589608
2748010 2 18338234838985819317
2897 32 18192151490747016462
5084963 1 17986385594748438218
528886 8 18411695530162143218
53812653 166 18127126592239863688
66348 1 18411982498259399130
7364860 26 17981327003699964681
8809292 202 18334299781491580674

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
3.94
2.6
0.6
0.35
0.48
0
-0.88
-0.07
-0.54
0.04
0.03
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.666

> <PUBCHEM_SHAPE_VOLUME>
137.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$