69592128
  -OEChem-04252421043D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.4172   -2.1859    0.7799 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -0.2767   -0.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -2.7028   -0.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    0.0118   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.0500   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    0.9411    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    1.0066    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -1.0737    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    1.1614   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -1.0094    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    1.2257   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    2.0870    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535    0.1403   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.9759    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -0.3459   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.7398    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123   -1.6452   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -1.0440   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    1.9963    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    2.0191   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    3.0501    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -1.8548    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    2.1191   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    0.1898   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    2.8509    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    0.6442    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3 17  3  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  3  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69592128

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
7
4
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.38
16 -0.15
17 0.48
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.56
4 0.03
5 -0.18
6 0.34
7 -0.18
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 6 12 14 15 16 rings
6 4 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0425E44000000001

> <PUBCHEM_MMFF94_ENERGY>
40.3586

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17274823584243775985
11405975 8 18412265017092641017
11552529 35 17700980100603563019
12107183 9 17912375220862504113
12616999 72 18261962937770856060
13073987 5 18273218595048777593
13167823 11 18343015610254333015
13533116 47 18273215300687275699
13544592 145 18334013856648734655
13675066 3 18261113010549592409
13955234 65 18272366512418660896
14573314 32 18334294262363283165
14866123 147 17549548405378275144
15196674 1 18410292514754771751
15375358 24 18410571820582938027
15961568 22 17313667182591457260
17834074 16 18335420183660390507
1813 80 16732701666354513349
18186145 218 18113891676028398567
200 152 17846776326099224749
20279233 1 18409450323028201241
20645477 56 18260263083961818909
20645477 70 18343864398839537326
20681651 13 17345191297439820187
21065198 57 18411136961154491445
21065199 12 18337953497205874873
21065201 7 17894907425787443393
21279426 13 18266175028982299653
221490 88 18409455812386815218
2215653 11 18410852127608125959
22485316 2 18341611550784578829
22943178 12 18335977653246279993
23557571 272 17822003216280964172
23559900 14 18410570682675229856
239999 70 18407760335682176890
26918003 58 18413103987372225952
3004659 81 18187368671707991862
33824 294 18412260658228219626
3421961 26 18342454795326899554
3545911 37 18410293652668144480
4214541 1 18408884044797119209
4990 188 18187080646193712520
5104073 3 18410573985452340289
5281201 14 18333733515638628316
633830 44 17385723620955282717
77779 3 18409729581976016341
90127 26 17894917317218841625
9709674 26 18335703896415646531

> <PUBCHEM_SHAPE_MULTIPOLES>
332.62
11.28
2.28
0.72
2.8
0.81
0
2.06
-0.56
-2.37
0.04
0.16
0.02
1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.502

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$