8007173
  -OEChem-04242408173D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.0687   -2.8438    0.2805 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -3.5047    1.1528 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -3.6955   -0.9919 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    1.4414    2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -1.3600   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.5084    1.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    0.8995   -0.8729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -0.5231   -0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.1665    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    1.2041    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    1.7183   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.3794   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    0.8587   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    1.0578    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -0.3649    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -0.6886   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    0.0507   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    3.0933   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -0.4806   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    1.3752   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    3.6097   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    2.7507   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -1.2559   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -1.5128   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -2.8839    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.3723    2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -0.5210    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    0.2050   -2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    3.7726   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -0.7273   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    0.7816   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    4.6807   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -0.8474    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    3.1544   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004   -0.4487   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -1.8576    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461   -1.9128   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8007173

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.34
10 0.36
11 0.09
12 0.18
13 0.12
14 0.63
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 0.57
25 1.08
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.37
34 0.15
4 -0.57
5 -0.57
6 -0.55
7 -0.63
8 -0.55
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
6 11 13 18 20 21 22 rings
6 6 7 9 10 12 14 rings
6 9 12 15 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
8

> <PUBCHEM_CONFORMER_ID>
007A2E0500000001

> <PUBCHEM_MMFF94_ENERGY>
73.4519

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18196094331329832921
107951 10 18196651792055866501
11370993 70 18194119608018261164
11582403 64 15972356304520888009
11796584 16 18268429028373355502
12236239 1 17459193980034905436
12523318 42 18339912750155178810
12553582 1 18263081188087730275
12633257 1 17058667358860198759
12714826 92 18271254888276097897
12788726 201 18261689154341801815
13402501 40 18202847638636025407
14022347 108 18117543227897061187
14251757 5 18407763637905203653
14866123 147 18410862062437609259
15042514 8 18335427885127530939
15463212 79 18040996194296144192
15927050 60 17981602672724676437
16752209 62 18261942003910071717
167882 2 17398100561731049533
19784866 135 18409452522325750579
21452121 199 18121493828266793860
22849339 104 18339373975850155919
23366157 5 17035846630549515249
23557571 272 18340758342863267360
23559900 14 18271238336353341208
23598288 3 17968678067578957521
4015057 19 17417226780822818592
4921388 177 18411705344125621132
574716 61 17241053205329887022
57527295 17 16985446245502734597
602551 16 18410849937275109312
70634741 139 18341061770256123694
9709674 26 18271513299336854108
9862886 166 18343018874888322746

> <PUBCHEM_SHAPE_MULTIPOLES>
465.99
9.76
3.94
1.44
12.45
2.98
-0.51
2.26
2.27
-7.41
0.16
1.04
-0.29
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1024.538

> <PUBCHEM_SHAPE_VOLUME>
250.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$