7072
  -OEChem-10091907263D

 32 33  0     0  0  0  0  0  0999 V2000
    6.0720    0.7459   -1.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720    0.7459    1.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    0.1704    0.7601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8542    0.1703   -0.7601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.1498    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.1498   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -1.0167   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -1.0167    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.0161    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -1.0161   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    1.3168    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    1.3168   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    0.1510    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    0.1510   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    1.3175    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    1.3175   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -2.2770   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -2.2769    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    0.4584   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4631    0.4584    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -1.9316   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -1.9315    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    2.2399    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    2.2399   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    2.2307    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    2.2308   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -2.1996   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -2.4916    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -3.1418   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550   -2.4916   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369   -3.1417    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -2.1995    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 13  1  0  0  0  0
  3 19  2  0  0  0  0
  4 14  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  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 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7072

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
18
8
17
11
2
16
6
10
19
15
7
3
12
4
5
1
14
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.49
10 -0.14
11 -0.15
12 -0.15
13 0.18
14 0.18
15 -0.15
16 -0.15
17 0.14
18 0.14
19 0.79
2 -0.49
20 0.79
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.48
4 -0.48
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 5 7 9 11 13 15 rings
6 6 8 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001BA000000009

> <PUBCHEM_MMFF94_ENERGY>
63.3024

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341884216793921523
11796584 16 14046021914572496172
12107183 9 17553491275582049723
12166972 35 12396297050359247774
12390115 104 18199757938454309489
12403259 415 18338504296491639476
12730499 353 18408326588270231210
12788726 201 17489030340545602465
12916748 109 17385725764012029628
13533116 47 17988641831311196163
14251764 18 18272933821985316259
14341114 176 18411140203585579701
14617045 38 18410859853879959031
15196674 1 18410852165909968391
1813 80 17167583769631835887
19141452 34 18412261753371325879
19784866 140 17560810909751846918
200 152 17704346689079652611
20645477 56 18333444340217715109
20645477 70 18200308815133128286
21033648 29 18189877787122978253
21267235 1 18410578387492981505
2215653 11 18272644632556265405
23035841 295 18409166602100047402
23175994 123 17489586796213274088
23402539 116 17894904161406621958
23522609 53 18266764461309065408
23557571 272 18341615876054568812
23559900 14 18340196505190103672
29717793 49 16415485956545730472
3004659 81 18261954043073109298
34797466 226 18411429423090199140
3545911 37 18411417310569994324
4214541 1 18410568470661538317
4325135 7 18113057134414035940
4340502 62 16660362571949768642
5104073 3 18338507663861362961
542803 24 17821443577778436876
59755656 215 18272375252344792094
8272917 22 17846218817336812774
9709674 26 18408601495714932098

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
13.16
1.8
0.88
0
0.87
0
-1.46
0
0
0
0
-0.2
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.184

> <PUBCHEM_SHAPE_VOLUME>
210.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$