5488848
  -OEChem-04182419283D

 43 47  0     1  0  0  0  0  0999 V2000
   -1.6207   -0.5016   -1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -3.3070   -0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    1.0531   -0.5882 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1002    1.9795   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713    1.2096   -0.0776 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9715    0.5122   -0.1442 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.4356    0.6627   -0.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1500    1.5992    0.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0826    0.8366   -0.7905 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5510    0.9787    0.6807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2285    0.6518   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -0.7177   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    1.9031    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.3724    0.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4574   -0.4538    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    2.4238    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    0.3112   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -1.3009    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -1.3502   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    0.7331   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -2.6271    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -2.6628   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -3.3060    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    2.5710   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    1.4778   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    1.6286    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    1.6448   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -0.0583   -2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    2.6631    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    1.0209    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    0.5478    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -0.3259    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.9968    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    2.7065    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    3.3394    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -0.7702   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471    0.5533   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -0.3296   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769    1.3133    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    1.0037   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -3.1428    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -4.3396    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.6924   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 43  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 42  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5488848

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
7
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.27
12 -0.14
14 0.25
15 0.14
17 0.27
18 -0.14
19 0.08
2 -0.53
20 0.27
21 -0.15
22 0.08
23 -0.15
3 -0.81
4 -0.56
41 0.15
42 0.15
43 0.45
5 0.69
6 -0.37
7 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 cation
5 1 7 9 12 19 rings
6 12 18 19 21 22 23 rings
6 3 7 8 10 11 17 rings
6 7 8 10 12 15 18 rings
6 7 8 9 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0053C0D000000001

> <PUBCHEM_MMFF94_ENERGY>
72.1756

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.635

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18191025805430666594
10863032 1 17603879887459087105
10948715 1 18260272932026390520
1100329 8 18339921631499213632
11578080 2 17103355948283070452
12293681 25 17559144066703005166
12293681 4 17918002693061448313
12423570 1 16626562660893491976
12592029 89 17749677290060968336
12788726 201 17902814172726964942
13140716 1 18197760296981403761
14181834 199 17900270701483559686
14787075 74 18272927258753457697
14790565 3 18410863148252555897
14955137 171 18049152281567995114
16752209 62 18191024701645111863
16945 1 18190153777045987636
19591789 44 18337954463425972694
20510252 161 18121779693032117450
20691752 17 18196062591368144825
21421861 104 17765733325486869425
23419403 2 17058369425562905776
23557571 272 18126295370566687676
23558518 356 17978225285735414325
2748010 2 17037786190224466786
3052486 1 18191581054855405019
394222 165 18115311055530336384
404807 78 17896609578042865715
4340502 62 18334868194843537569
59755656 520 18335140899523118188
7495541 125 11311471642466878917
81228 2 18051152554710238122

> <PUBCHEM_SHAPE_MULTIPOLES>
441.67
5.6
3.36
1.45
1.79
3.05
-0.14
-2.88
-1.07
1.7
1.05
-0.75
-0.3
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
991.282

> <PUBCHEM_SHAPE_VOLUME>
231

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$