54679543
  -OEChem-04242423493D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.3372    1.8368    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963   -2.9492   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -1.2550    1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575   -1.7649   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    0.0305   -0.8679 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.6504    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -0.5473   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -0.5833    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.5990    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -1.8655   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    1.8536    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -0.5544   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -0.6471    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    1.8513    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    0.6487   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    0.1115   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    1.3154   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076    1.2695    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -2.6198   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    2.8122    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -1.4888   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    2.7909    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308    0.6494   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.4966   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    0.2033   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -0.8132   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.7154    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    2.2850   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361    2.1813    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302    0.3302    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 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 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679543

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
16
12
13
5
9
11
14
4
8
7
10
2
6
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 0.62
11 -0.15
12 -0.15
13 0.62
14 -0.15
15 -0.15
16 0.44
17 -0.29
18 -0.3
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
27 0.45
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.55
5 -0.73
6 0.03
7 0.12
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 6 7 8 9 10 rings
6 6 7 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
034257F700000001

> <PUBCHEM_MMFF94_ENERGY>
43.0137

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17402049998702948831
10608611 8 18265612276613061392
10967382 1 18410572864629178060
11471102 20 18411133610863527980
11543360 7 15410614847637895120
11796584 16 14692572095875535397
12236239 1 17704071768476217329
12644460 14 18187359870449330898
12730499 353 18335143055829101275
13140716 1 18408881871406478842
13464514 151 18337952281930531521
13583140 156 16443605987289028021
14911166 2 18412547613509405630
15099037 51 18411136935674643342
15196674 1 18410574024138576646
15219456 202 18333734636767270211
15375358 24 18408884044374768794
16945 1 18413113883483180378
18186145 218 18409158909402267885
18222031 100 8430314619420440317
19784866 34 18411133632591506977
19784866 9 18411417272189667001
200 152 17846776312644714564
20645477 56 17894910732943838445
20645477 70 18272652316221401798
231179 274 17821999887654532885
2334 1 17907860961643275378
23402539 116 18272926150709612596
23402655 69 18273212027895939348
23493267 7 17967810595695852312
23559900 14 18343018935234129696
25 1 18409724049984156239
2748010 2 18052826033521034974
293599 30 18410294731047632316
335352 9 18410856543177553438
34934 24 18339071701148358560
4047638 21 18187646885928467628
4072396 5 18264753412071394002
474 4 18411138013595487433
495365 180 17417519324367503352
5104073 3 18261950855642653208
543358 83 18270402680865284121
602551 16 16154007819115332425
633830 44 18342454841811735671
76465 3 10303824154602511028
8272917 22 18271528580978030743

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
9.19
2.29
0.78
6.08
0.8
-0.02
-5.08
-0.17
-0.53
0.15
0.61
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.892

> <PUBCHEM_SHAPE_VOLUME>
188.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$