7436
  -OEChem-04202401443D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.7652   -1.7678   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.6186    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    1.0883    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957   -0.1424    0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.1317   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    0.5021    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -0.5544   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -1.0847   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    1.2270   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -0.6790   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    1.6327    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    0.6797    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    0.8488   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    1.1103   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    1.1228    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -2.1483   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    2.0037   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    2.6943    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -0.7210    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    1.4728   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209    1.4918    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    0.3410   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -1.1609    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    2.0606    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7436

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
8
14
18
3
5
24
16
19
10
21
17
7
11
6
2
20
23
15
12
9
13
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.08
11 -0.15
12 0.08
13 0.27
16 0.15
17 0.15
18 0.15
19 0.36
2 -0.53
23 0.45
24 0.45
3 -0.53
4 -0.9
5 0.09
6 0.33
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
47

> <PUBCHEM_CONFORMER_ID>
00001D0C00000001

> <PUBCHEM_MMFF94_ENERGY>
30.3724

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410570656683769762
10219947 1 18342460318000584543
10608611 8 18337669823385386497
10980938 120 18408885126701278659
11062470 55 17989205958122170521
11471102 20 18410570669642531005
12346645 6 18343303660799372702
13380535 76 18411701014914618279
13571099 22 18343024380271362226
13922767 16 18412542089907208121
14144814 61 18412547600213033961
14325111 11 18410574002853546753
14897335 6 18412823620575951799
15442244 35 18268431243647669161
15775835 57 18410858797381112901
16945 1 18338797943837560036
17844478 74 17821447937370923501
18186145 218 18040992925857608879
20606313 2 18411699880768789661
20645477 70 18340768152489274607
20871998 22 18127131862433988462
212847 35 18272651216999963185
21501502 16 18338230595579366311
23402539 116 18131061637319127629
23402655 69 18343578530396197381
2748010 2 18410860996673666638
4047638 21 18410859854122370193
5104073 3 18410575098007086587
522135 26 18408887308644872327
528886 8 18411695525882772816
53812653 166 18270395109244311744
69090 78 18412539925391494455
7364860 26 18343302544398214254

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
7.38
1.64
0.59
6.7
0.15
0
-1.31
0
-0.8
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.27

> <PUBCHEM_SHAPE_VOLUME>
141.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$