54459
  -OEChem-05042401153D

 27 29  0     1  0  0  0  0  0999 V2000
    0.0179    0.7789   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.8902   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    0.0526   -1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    0.1753    1.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.3814   -0.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1756   -0.0512   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -1.5905    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.4159   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    0.4620    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    0.5276   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -0.7660   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    1.6318    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -0.9554    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    1.4410    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    0.1496    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.5337   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -2.4708    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.4360    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.3925   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -0.3321   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -0.0747   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -0.2881    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    1.4469    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    2.6408   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   -1.9574    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    2.2991    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676    0.0046    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54459

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.36
21 0.4
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.82
4 -0.7
5 0.34
6 0.44
7 0.28
8 0.37
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
3 3 4 6 cation
5 3 4 6 8 9 rings
6 1 2 5 7 10 11 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000D4BB00000001

> <PUBCHEM_MMFF94_ENERGY>
49.4819

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18201434805001889560
11132069 177 18411136930984147453
11543360 7 15913032236284976341
12119455 92 17346594171181400918
12236239 1 17603585244719080564
12346645 44 18409449146349554499
13380535 76 18408887313066868843
13538477 17 17895194471363201594
14144814 61 18261109664474637216
14325111 11 18410293571036943886
14897335 6 18409444748181899463
14993402 34 18113338630248436973
15219456 202 18060143102477207422
15536298 74 18339924797000737342
15669948 3 18337387244301478398
15775835 57 18334013865280789400
16945 1 18410012165170255975
17846911 113 18411976957841323121
1813 80 16734101229568455986
18186145 218 17775289339408501192
19026448 4 17275386525074499799
20279233 1 17846501443739012534
20510252 161 18343867701537564689
20645477 56 18342457071226867856
20645477 70 16702031846555353478
23048698 100 16950280715382000192
23366157 5 17825112510552480762
23402539 116 18341603832686169767
23463225 33 18114739335158692074
23557571 272 18059867202689845847
23559900 14 18271812298507710726
26918003 58 14273453682505683260
2748010 2 18193283996667111887
3268164 11 18342446063289005277
4028521 119 18201999898059595385
43471831 8 18334010558335969283
474 4 16807303642506685692
4990 188 17917998243712440166
5104073 3 18410294666274840698
53812653 166 18343015579904536969
6333449 129 18343299275648260831
69090 78 17846775230376305359
7364860 26 18125720080407801510
77492 1 17603303778036924894

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
8.04
1.5
0.84
3.63
0.22
-0.03
-2.16
-0.12
-1.21
-0.06
0.74
-0.04
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.069

> <PUBCHEM_SHAPE_VOLUME>
156.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$