8274
  -OEChem-05052421003D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.4606    0.1258    2.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    0.5997   -2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -2.7847   -0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -1.3334    1.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -1.0999   -1.1855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    0.4005    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    1.9165    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.0958    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.2576    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -0.0004   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.2105   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003    1.1239    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    2.2670    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -1.8099   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -1.4931   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.8412    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -0.4674   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    3.0865   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    2.4746   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    2.2996    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -1.8106    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -1.4049   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -2.0258   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    2.1662    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    1.8727    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -2.5120   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    1.6389    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558   -0.6876   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    3.3207   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    3.5341   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  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>
8274

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
3
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.57
11 -0.15
12 -0.15
13 -0.29
14 0.69
15 -0.15
16 -0.15
17 -0.15
18 -0.3
2 -0.57
21 0.37
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.49
5 -0.49
6 0.27
7 0.14
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 9 10 14 rings
6 8 11 12 15 16 17 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>
5

> <PUBCHEM_CONFORMER_ID>
0000205200000001

> <PUBCHEM_MMFF94_ENERGY>
57.2404

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18121492458435866409
10863032 1 18268990877865180396
10922049 32 18050010995648462065
10948715 1 18049442539383398005
11315181 36 14273724201928157156
11578080 2 16987130912038115185
12138202 97 18266182733815933780
12423570 1 14756204956895777297
12507560 14 17399790506623143242
12592029 89 17692254036806403577
13024252 1 16009038258484875881
14178342 30 18336531730361556202
14817 1 11231520301779921457
15906896 17 18200870661026298717
16945 1 18409729547526438305
200 152 18336540633670712758
21296965 67 18267866270917710043
21501502 16 18333733494659254328
21524375 3 17755022999278079736
23419403 2 17322071939124761228
2748010 2 18202280286778689476
298252 57 17978505334730111945
3060560 45 17687737251476895301
68419 9 17753016480904338785
69090 78 18265617584971281793
74978 22 18267585711211885262
81228 2 18113620109615359105

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
4.98
2.72
1.44
4.75
0.1
0.16
0.03
-0.41
-3.02
-0.14
-0.71
-0.05
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.186

> <PUBCHEM_SHAPE_VOLUME>
186.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$