69580784
  -OEChem-05052401243D

 28 29  0     0  0  0  0  0  0999 V2000
   -4.0926    1.4838    1.3575 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -0.2973   -0.2964 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    1.0332   -0.4063 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    0.2977    0.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -0.1504   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.1555    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -0.1889   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.2638    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    0.0459    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    1.1007   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    0.6833    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -2.3471    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -1.0980   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    2.4218   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    0.6467    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518   -1.1347   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -0.2623   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699    0.1850    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -2.1914    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    1.3965    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -1.7828   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -2.6588   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244   -2.1219    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.2051    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    2.3161   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    3.1343   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    2.8535    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496   -1.8413   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4 18  3  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69580784

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 0.17
11 -0.15
12 0.14
13 -0.15
14 0.14
15 0.19
16 -0.15
17 0.19
18 0.48
19 0.15
2 -0.19
20 0.15
21 0.15
28 0.15
3 -0.62
4 -0.56
5 0.31
6 -0.14
8 -0.15
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0425B7F000000002

> <PUBCHEM_MMFF94_ENERGY>
45.5133

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18408892823303791752
10616163 171 18271524311760063239
11471102 20 18259983777911593422
11578080 2 17982977194660448049
12107183 9 17764873494076042763
12236239 1 18343581845715109391
12251169 10 18410855464428442966
12644460 14 18040992930411045946
12670546 56 18201712951120339945
13140716 1 18043811099119747976
13167823 11 18343300374870089135
13760787 5 18040154020392793662
13862211 1 18260542300202404930
14386348 63 16443064993366445547
15442244 35 18266740186237375608
15669948 3 17846494889655952847
16945 1 18187362147414831070
1813 80 18192718839169436102
18186145 218 18334289902860558390
19422 9 18413387631518469315
200 152 18411975880089348967
20233049 118 17561082505744763760
20279233 1 16443064989071588867
20612939 158 18188212104157767956
20645477 70 17968929799617408850
21033648 29 16878208848967561085
21065198 48 18342174423671448515
21267235 1 18341621437947253703
2255824 54 18334858320692689998
22854114 111 18335424598923979884
23402539 116 17418371389643722901
23402655 69 18409725136595019053
23557571 272 16487260966935543625
23559900 14 16845018909788810694
26918003 58 17967252013945658361
2748010 2 17826806033985216550
34797466 226 16558476408724928864
3545911 37 18410009953030041911
474 4 18189617314182631292
5104073 3 18337390564242224489
633830 44 18337965587886901708
7495541 125 15502665931240409060
77492 1 18343300375101944327
8272917 22 18408323259164414894
84936 182 18127129908065918704
9971528 1 18412263935378112724
9981440 41 17260739067825785592

> <PUBCHEM_SHAPE_MULTIPOLES>
345.92
9.84
1.87
0.94
1.95
0.07
-0.03
0.59
-0.48
-1.59
-0.03
0.65
0.03
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.313

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$