52916904
  -OEChem-05082404083D

 37 39  0     0  0  0  0  0  0999 V2000
    6.0131   -0.4029    1.1090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    0.8960    0.1497 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    2.3664    1.2456 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245    2.4323   -0.9212 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    2.2674   -0.1740 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -3.2164   -0.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.8996   -0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -1.3089   -0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -1.0190   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    0.3703   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -1.8055   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    0.6587    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    1.1902    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.5612   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    0.0314   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531   -0.7185    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.6053   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -4.0890   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432    1.5709    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -0.0932    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    1.8607   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -5.5346   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    0.4635    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222    2.4175   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    1.7189   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    2.2711    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -2.6296   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -1.1534    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -3.5660   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -3.8956   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -3.9303    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.0692    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    2.4263   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -5.7677    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -5.7444   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -6.2085   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    3.3939   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52916904

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.31
11 0.41
12 -0.14
13 -0.15
14 -0.15
15 0.62
16 -0.15
18 0.37
19 1.16
2 -0.34
20 -0.15
21 -0.15
23 0.18
24 -0.15
25 0.19
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.34
32 0.15
33 0.15
37 0.15
4 -0.34
5 -0.19
6 -0.87
7 -0.62
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 6 donor
3 6 8 11 cation
3 7 8 15 cation
6 17 20 21 23 24 25 rings
6 7 8 9 10 11 15 rings
6 9 10 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
032772A800000001

> <PUBCHEM_MMFF94_ENERGY>
68.242

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186810188304254857
10050765 1 18194683667080728453
10411042 1 17258499375361597646
10616163 171 18050569844520194958
12107183 9 18335692828954747178
12236239 1 18260264179094025032
12293681 160 17918280856628891328
12390115 104 18270417064927270177
12422481 6 17530963544828070309
12788726 201 17685789312141504886
12930653 34 18409175428553882891
13140716 1 18338241466041619059
13540713 4 18043824087485940363
13540713 5 17986383396743209831
13631057 29 18200867492189942167
13785724 45 17976253539971471690
138480 1 17834396713670125727
13955234 65 18193849132748675299
14466204 15 18411696556485663161
14790565 3 18410577300982728912
15042514 8 17905333183926358347
15196674 1 18408885169983468800
15664445 248 17626117338343572223
15927050 60 18412546539631535926
16087824 20 18050569849021579095
17913733 40 18269854072425194251
18222031 100 11458431232167661617
18785283 64 18192149304466770723
20554085 129 17987497278197370259
20715895 44 18336824170000143125
21033648 29 18271236235486872384
21033650 10 17416154774498038912
21236236 1 18339359768752207951
23366157 5 18118409440838238907
23402539 116 18272081725384069116
23559900 14 18268431230905627230
23569917 315 18413389834557981679
283562 15 18268993258116443003
3091708 16 9119224646331719595
335352 9 18409729548190966518
350125 39 18339082721944944705
38695281 34 18411134723287061490
4017518 198 18131632262917944286
4073 2 17749675216077198152
474 4 18410857620823765923
5104073 3 18260823856482866480
532947 4 18269560446880929838
5385378 56 18268998579152934187
59755656 215 18266742385561344348
6058803 2 17899973022555285020
633830 44 18272090465594790743
7226269 152 18060421326438222248
7364860 26 18195809557427614831
77188 2 17474109795715981103
79837 15 18336550529033250755
9981440 41 18409452496688147355

> <PUBCHEM_SHAPE_MULTIPOLES>
472.32
12.48
4.63
0.78
3.18
8.48
-0.08
-12.13
-2.02
-0.79
0.74
0.22
-0.2
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1031.274

> <PUBCHEM_SHAPE_VOLUME>
259.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$