54697137
  -OEChem-05052411093D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.3567    2.2519   -0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -2.4131   -0.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    0.9139   -1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -1.7847   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    0.5567    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -0.0745   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.7904    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    0.8966   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -1.5193   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.2531   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.2673    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    1.5293    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.1667    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.1579    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -0.1885    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    0.6453    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -2.7552   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -1.2602    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -0.3656    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    2.5902    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -2.2154    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484    1.9224    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791   -0.4746    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    1.6540    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921    0.7266    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690    0.2565    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    2.3886   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54697137

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
6
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 0.49
11 0.06
12 -0.15
13 -0.15
14 -0.15
15 -0.15
17 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
27 0.45
3 -0.57
4 -0.55
5 0.03
6 0.03
7 0.12
8 0.05
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
6 4 5 6 7 8 9 rings
6 5 7 12 13 14 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>
36

> <PUBCHEM_CONFORMER_ID>
03429CB100000001

> <PUBCHEM_MMFF94_ENERGY>
41.494

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337945792192866260
10967382 1 18410852149098786230
10980938 120 18408601465755214290
11132069 177 18340474647556613320
11471102 20 18411415090108910093
11543360 7 15338545154524197896
12032990 46 18334861597388493106
12236239 1 17632573826067901933
12251169 10 18411982472679447584
12382932 28 18340203089458981074
12390115 104 17838066153951300600
13140716 1 18339357573754998626
13221675 6 18410008827912036722
13380535 21 18338803424073515454
13380535 76 18413102870749469534
13581323 91 17894912940330155566
13583140 156 16806145735769985141
13897977 150 18341043125006447892
14178342 30 18052806229083747320
14289901 80 16443070477844562193
15196674 1 18411419544026977714
15219456 202 18260265205506611245
15309172 13 18411420596584063619
15375462 189 18113891654901871450
15653759 3 17530966869369769657
15775835 57 18411704321933635874
16945 1 18339636755192773118
17844478 74 17894912914655446933
18186145 218 18343582932310199860
19026448 5 16271919407138312292
193761 8 17833829756537915420
200 152 18201428212817674183
20510252 161 18200875067605118496
20645477 70 18267291058954004463
21267235 1 18410581724915101342
21501502 16 18194681694667476806
23184049 59 18410862053066602017
2334 1 18194677301090071230
23402539 116 18202556272206921221
23463225 33 18408321116233774612
23493267 7 17604139316574583785
2748010 2 18267582584270179958
5104073 3 18338790243298744450
528886 8 18340197574805414490
53812653 166 18342454897952336744
58807428 26 18337096943647087978
69090 78 18412258467299331735
81228 2 17832409170361788195
8809292 202 18334013917269088706

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
7.09
1.97
0.81
1.8
0.38
-0.01
-1.36
1.72
-0.24
-0.14
0.63
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.941

> <PUBCHEM_SHAPE_VOLUME>
167.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$