54696641
  -OEChem-05042407163D

 35 37  0     0  0  0  0  0  0999 V2000
   -6.0765   -0.6493   -0.6817 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -1.0449    2.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -0.5049   -1.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -2.5092    0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    2.8293    0.7146 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.2805    1.6844   -0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    0.3923   -1.9436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -0.3502    0.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    1.7680    0.2786 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8056    0.1446    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -0.3638    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452    0.5910   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -0.1940   -1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    0.2415    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -0.8970    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    1.1439   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940    0.7985    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269    1.2454   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.3595    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -0.4223    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    0.6978    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -1.6147   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.6260    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598   -1.6867   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -0.5663   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    0.6461   -2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -0.1087    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    1.4871   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618    0.8837    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    1.6731   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    0.5553    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    1.6167    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -2.5230   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -2.6143   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -0.2464    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 31  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
54696641

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.19
10 0.03
11 -0.01
12 0.12
13 0.62
14 -0.15
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 0.62
2 -0.53
20 0.12
21 -0.15
22 -0.15
23 0.13
24 -0.15
25 0.19
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.57
5 -0.52
6 -0.52
7 -0.55
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 8 donor
5 7 10 11 12 13 rings
6 10 12 14 16 17 18 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
26

> <PUBCHEM_CONFORMER_ID>
03429AC100000002

> <PUBCHEM_MMFF94_ENERGY>
92.4567

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.993

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18130509643616158505
10906281 52 17241340200236299998
11089746 13 18187645868823084860
12236239 1 17967808388214907354
12390115 104 18059863823046163993
12422481 6 17168695328616561700
12596602 18 17023186071434446888
12633257 1 15791738524207935090
13631057 29 17677615453070834107
13911987 19 15984269668211543192
14251764 30 7997978968336055516
14341114 328 18113900467995297532
14576447 43 12967134891576439868
14739800 52 18341598309685418096
14747281 78 16126710111269021097
15183329 4 16343710897977243891
15188451 53 12035741946199656793
15238133 3 18336266834286077572
15475509 8 17749968669955113318
17980427 23 18113902696961953439
1813 80 11887684991388882026
18222031 100 11887671745551549962
19377110 9 17967256407992835539
19427546 20 18410287039584118839
20511986 3 18114167636599546885
21033648 29 17346306120403967024
21623969 137 14707205518010481064
21637258 2 10519989231977163960
22061861 79 16056885723360824380
221357 26 15339121229728689522
22393880 68 16343410782589443143
23402539 116 18342453781297756526
23557571 272 18131637806596128473
23559900 14 17843401778431817271
23569914 152 15261462508753632700
23569917 315 17967814967894712162
23569943 247 17097756986246063474
2767999 5 18186517730684458068
2838139 119 18342736360234426080
2916195 48 18201433714074765904
3472631 163 18411984663118420213
34797466 226 17632302331988759524
4098825 35 16701474372548103339
46194498 28 17203040919130316472
465052 167 11963388540536321528
474 4 17530969089841676435
5104073 3 18188214200159694635
5283173 99 18060143119673024320
7808743 9 18412544293257086081
7970288 3 10231754470195091644
9981440 41 18335425677261978355

> <PUBCHEM_SHAPE_MULTIPOLES>
462.92
15.93
1.89
1.47
3.51
0.39
0.1
8.82
0.24
2.76
-0.29
-1.98
-0.1
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1027.363

> <PUBCHEM_SHAPE_VOLUME>
247.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$