54714378
  -OEChem-05072404283D

 29 31  0     0  0  0  0  0  0999 V2000
    1.9573    0.0396   -2.1918 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    2.1539    0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -2.5692    0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -1.7986    0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    0.5800    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -0.2062    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -0.7409    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    0.8219    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    0.0198    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -1.6232    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    1.6173    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -1.0280   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    0.1341   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    0.1200    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    1.3341   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039    0.0134   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408    0.3486   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    0.3345    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    0.4488    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -2.7470    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    2.6641    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -2.0556   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    0.0327    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    2.1469   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673   -0.2036   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    0.4375   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.4125    2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.6158    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    2.6341    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54714378

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.62
11 -0.15
12 -0.15
13 0.19
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 -0.55
5 0.03
6 -0.01
7 0.12
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
1 4 donor
6 4 5 6 7 8 10 rings
6 5 7 11 12 15 16 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0342E00A00000001

> <PUBCHEM_MMFF94_ENERGY>
60.1186

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18186517735127111859
10498660 4 18411418371612032945
10646746 165 18342454837564318680
11132069 177 18409729547684674353
11963148 33 18262514922642265795
12236239 1 17748825233169052344
12403814 3 17458340828136922917
12670546 56 16877653565419953924
12788726 201 17391650147712409442
13134695 92 16081087095337773684
13140716 1 18122347041375136507
13538477 17 17895475954887655426
15196674 1 18338796719750892211
15219456 202 17561083613825155300
15375358 24 18060700601995667644
15536298 74 18269274577724991431
16945 1 18410295839365381571
18186145 218 17847067670288276675
200 152 16081080489451341713
20028762 73 17985269831630163527
20233049 118 18334296487087848372
20279233 1 17847065488581975198
20510252 161 18272652333311697681
20645476 183 17677340535675324483
20645477 70 16487264244375191012
20715895 44 17389645403271087229
2334 1 17762055841327846339
23366157 5 17897729751608484490
23402539 116 18343576361173715428
23493267 7 17967828153406393058
23557571 272 18059860622430748015
23559900 14 18271814510500205790
2748010 2 18266745671448910175
34934 24 18340478972910524613
350125 39 18049726208998381888
4072396 5 18262503823970641787
4340502 62 16732991886549120985
43471831 8 18335697196108630299
4990 188 17775288244128582630
5104073 3 18265900160118705123
633830 44 18059849567100596932
69090 78 17489864968491827375
7364860 26 18127690418240421790
77492 1 17676202507244652402
8272917 22 16660638510175577346

> <PUBCHEM_SHAPE_MULTIPOLES>
367.02
8.72
1.75
1.12
0.79
0.5
-0.22
-1.97
0.32
1.14
0.09
-1.44
-0.08
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.045

> <PUBCHEM_SHAPE_VOLUME>
194.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$