53364559
  -OEChem-05102416283D

 30 32  0     0  0  0  0  0  0999 V2000
    5.0812   -2.4304   -0.2926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -1.5961    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -0.5479   -0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    2.2452   -0.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    2.8595    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -0.0013   -0.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838    0.7758    0.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    0.1713   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.3223    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -0.2501   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -1.7059    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.0686   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    0.8465    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    1.6579    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -0.4437   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.1826    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -1.4803   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    0.1461    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.1752   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.4732   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407    1.2029   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -1.3335    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -2.0359   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261    0.4084    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554   -0.2118   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214   -2.7426    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -1.0709    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    2.2012    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -2.4934   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    0.3742    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53364559

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.28
11 0.28
12 0.69
13 0.09
14 0.54
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.56
28 0.15
29 0.15
3 -0.12
30 0.15
4 -0.57
5 -0.57
6 -0.66
7 -0.08
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_CONFORMER_ID>
032E474F00000002

> <PUBCHEM_MMFF94_ENERGY>
52.3763

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.555

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18340484564177235268
11543360 7 16660371402133477430
11796584 16 17821721749746391107
11806522 49 18408603682005707852
12032990 46 18411983538037065188
12236239 1 17275106171812247159
12363563 72 18339933640274894990
12596602 18 16128369423837278475
13134695 92 18131062770684357736
13140716 1 17766272463919827888
13288520 33 18340488846739833342
13544653 18 18411704283215594246
14115302 16 17822017535780673215
14252887 29 17846505828911164878
14386348 63 18335421300573621963
14790565 3 17473548430911570348
14866123 147 17836933291242276251
15188451 53 15697416924231440327
15196674 1 18411136922219970575
15352361 1 18410856542607931746
17834074 16 18408040727551642827
19141452 34 18341615971029145567
193927 3 18271816674736857710
200 152 18060415824632126979
20261772 1 17988921197485254214
20281475 54 18409738364967884809
20403669 9 18341055124960911550
20645477 70 18341609321760245790
20871999 31 18188209797274825236
21267235 1 18412550881826790238
21279426 13 18335697179329194015
221490 88 18408889559503134512
2215653 11 18408876344231818895
23402539 116 18270956834799464949
23403322 49 18408323263612330287
23557571 272 18198627640273667444
23559900 14 18335133194035433440
26918003 58 18408036325341948891
2748010 2 18341885260830014852
2871803 45 18333446530197634618
3004659 81 18113899325951020318
312423 11 18341626888461199316
314194 84 18272647973893472718
335352 9 18338797802298961445
3421961 26 18341893030325503240
4214541 1 18337671910470363125
465052 167 18272093841850912111
4921388 177 16081378487726383955
5104073 3 18271520884886922456
7364860 26 18268991071418822760
8809292 202 18260550047621760987
9709674 26 18263082265934695467

> <PUBCHEM_SHAPE_MULTIPOLES>
359.44
10.25
2.47
0.76
1.48
0.52
0
-6.43
0.56
-0.99
-0.28
0.42
-0.12
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.446

> <PUBCHEM_SHAPE_VOLUME>
200.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$