69773945
  -OEChem-05102403093D

 43 45  0     0  0  0  0  0  0999 V2000
   -3.9882   -0.6311   -2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -1.1385   -0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.1068   -0.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    0.0467    2.5128 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.2323   -0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.0315   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -0.1334    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    1.2711   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -0.1244    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.2572   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -0.3043   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.4800   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -1.0283   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -0.2864    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.4662   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439    2.4789   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011   -0.4570    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    3.6861   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    3.6852   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -3.5139   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.6662    3.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -4.6050   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911   -0.7890   -1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -0.3133   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    2.5113   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   -0.2942    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    2.5055   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648   -0.5791    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.0069    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    4.6220   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -2.1485   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    4.6224   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -3.5678    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -3.6922   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    0.0213    4.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.8556    4.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    1.6296    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891   -4.5957   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -4.4738    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -5.5887    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516   -0.9073   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341    0.1037   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144   -1.6986   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  4 29  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69773945

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.31
11 -0.15
12 -0.15
13 0.72
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.62
20 0.37
21 0.37
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.62
30 0.15
31 0.4
32 0.15
4 -0.87
5 -0.87
6 0.31
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 4 cation
1 4 donor
1 5 donor
4 2 3 5 13 cation
6 2 3 6 8 10 13 rings
6 7 9 11 14 15 17 rings
6 8 10 12 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
17

> <PUBCHEM_CONFORMER_ID>
0428AA7900000002

> <PUBCHEM_MMFF94_ENERGY>
94.6486

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18193833739301212150
10693767 8 18202003248703955558
11578080 2 17629451182310860937
11582403 64 16957273746731573757
11640471 11 17557180373216693353
11725454 13 17316175198462087933
12236239 1 17702956940662968869
12363563 72 18045506318127049938
12553582 1 18265912258704564630
12730499 353 18189896611863734503
12788726 201 17324918158159235530
13009979 54 17775293711617175683
13134695 92 18335703810452627174
13140716 1 18195534907628009208
13911987 19 18189071922619454156
14844126 61 17398669000600239610
15042514 8 17400088474258173158
15842332 3 17988658384367946987
16945 1 18337959007517189676
17138139 8 17125621123048640559
17539 30 17689144618018031174
1813 80 18128548058879798222
18219364 16 17901963150616627536
18915476 22 18262523718306648839
20101258 96 17904499406820942190
20505436 4 17340737107010540009
20645477 70 18261946435841769239
2255824 54 18340493360697629606
23419403 2 13705912138282380467
23526113 38 18113610145227629935
23559900 14 18336820987149327730
23598288 3 17109355626985361246
23598291 2 18059871553048442660
23728640 28 16895111319352281458
238 59 18262798613061055260
266924 78 18193018099262269091
3380486 145 17980771441696921992
495365 180 18120923164652692925
57527295 17 17678168292175049315
59025328 239 18197473186991555870
59682541 52 18265593486642910439
621550 5 16448466881098199899
633830 44 17840339870281262884
70251023 43 18192145997363025754
77492 1 17774736345358252265
81228 2 17755580439379057064

> <PUBCHEM_SHAPE_MULTIPOLES>
447.54
7.34
4.46
2.08
6.86
1.75
2.34
3.99
-3.71
-8.75
-0.99
3.05
-0.23
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.752

> <PUBCHEM_SHAPE_VOLUME>
243.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$