23724375
  -OEChem-04242405553D

 35 37  0     0  0  0  0  0  0999 V2000
    3.3816   -1.6674   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    1.6061    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    1.7857   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -3.1117   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -0.0344    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    0.7689   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.7710    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -0.3611   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    0.6252    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -0.9700    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.2181    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    2.0369    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -1.9560   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -0.2491   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    2.1566    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    0.8887    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8827    1.0159   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -1.5067    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    0.7063    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761   -1.6890    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254   -0.5825   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241    1.5266   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -1.9909    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    2.9400    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   -1.1354   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664    0.9346    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372    3.1416    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    1.8966    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    1.1142   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -2.4059    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -2.6927   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3887   -0.7962   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320    2.4966   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3386    1.0029    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3346    1.0019   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724375

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
43
14
18
36
35
9
44
8
32
13
4
46
29
10
17
31
30
7
3
27
42
33
37
39
38
2
21
22
26
41
28
25
34
20
23
19
24
40
15
16
5
6
11
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.23
10 -0.05
11 0.1
12 -0.15
13 0.71
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 0.28
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.6
6 0.09
7 0.03
8 0.08
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 1 6 7 8 9 13 rings
6 11 16 18 19 20 21 rings
6 6 8 12 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
016A015700000001

> <PUBCHEM_MMFF94_ENERGY>
86.574

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113340821198995433
10411042 1 17762338012201042022
10595046 47 18341890784563905463
10906281 52 17968112935660772188
11089746 13 17632569461658683121
11578080 2 13697309654329224620
11595378 159 16443613606656099877
11719270 70 18342451522361769186
12107183 9 17764311639249533217
12236239 1 18060700602064284926
12788726 201 17346041057051462065
13167372 99 18411418384412383088
13631057 29 18128533963356496311
13785724 45 17977943484995862834
14341114 176 18410299090523710293
14528608 73 18413107290170259054
14790565 3 18337956825984955308
14933364 13 18410014347013726793
15183329 4 18412825763954939553
15196674 1 18410855485897978563
15475509 35 16226597478366128162
1601671 61 18409164428825724012
17844677 252 18338806709781642569
18335252 98 18409452510353731587
19784866 9 18411698790232036650
20157964 124 18411699842720557117
20281389 69 18187363195476931389
20645477 56 18187644679138158493
20645477 70 18272091561006974014
21033648 29 18270672199006802520
21267235 1 18411990173477084166
21421861 104 17896589605653369386
21709351 56 18410287055650729637
21859007 373 17242720997487946245
23402539 116 18271522086807955653
23402655 69 18342454854696819023
23559900 14 18341887520051469017
239999 70 18272094859948136822
29717793 49 17632301138045646500
300161 21 18335698326248901103
3004659 81 18408604743100052344
335352 9 18410857677502502774
34797466 226 17846227695002240261
34934 24 18411979152759690799
350125 39 18409446986614364620
3545911 37 18410575076685177977
38695281 34 18202002135822375430
4073 2 18041003985087459058
4214541 1 18410573994337478177
42630746 31 18413671310066519654
4340502 62 16515398582572429858
5104073 3 18260833674735783691
542803 24 17603305968243399141
59755656 215 18410296878546819006
77779 3 18410856564420339367
8272917 22 18412546479400928894
9995097 60 18408321064652242061

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
16.01
2.46
0.6
11.79
0.64
0
-7.9
-0.01
-0.63
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.571

> <PUBCHEM_SHAPE_VOLUME>
227.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$