53364501
  -OEChem-04192423173D

 30 32  0     0  0  0  0  0  0999 V2000
    5.6191    1.8965    0.1170 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203    0.7078    0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.0716    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -2.1933   -0.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    0.4153   -1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -0.1068   -0.3238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -2.3945   -0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    0.6519   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -0.8366    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    1.5140   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    0.0875    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.1983   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -0.1925    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -1.1913    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.8790   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    1.1867    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532   -0.2916   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    1.8117    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    1.0841    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -0.0854   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    1.2675   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788   -1.2778    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -1.6510    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    2.3064    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    1.9908   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -0.4845    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    0.8644    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    1.7641    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411   -0.8745   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    2.8813    0.6210 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 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  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 14  2  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>
53364501

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
19
50
3
23
27
2
20
8
44
34
49
37
31
16
48
28
41
38
42
10
21
9
30
35
39
47
29
45
13
6
22
32
40
24
46
12
18
5
33
7
11
36
26
14
43
25
17
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.28
11 0.28
12 0.78
14 0.35
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.56
28 0.15
29 0.15
3 -0.21
30 0.15
4 -0.02
5 -0.57
6 -0.66
7 -0.41
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 5 acceptor
5 4 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>
032E471500000001

> <PUBCHEM_MMFF94_ENERGY>
39.1133

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17836086667986175550
11089746 13 16988837294123504232
11132069 177 17603587417851278207
11370993 144 18264216812000757385
11471102 20 18341890775525525958
12236239 1 17418095407792721939
12403259 415 18113897135290424188
12507560 40 18334297535597698405
12730499 353 18409737252640043986
13675066 3 18113624460881089799
14341114 176 18335428949884047897
15081414 286 18341620317304109492
15196674 1 18410290332937635726
15219456 202 18333731299503899543
15375358 24 18186518787394001883
1601671 61 18335138726402093500
17834072 33 18202277022661579919
17870717 6 12823301208463236657
1813 80 17199964241226366606
18186145 218 18272653458613987398
19784866 170 18259984881222537324
19784866 34 18272082846823798208
20612939 158 18272090461647962990
20645477 70 18271520888549393287
20871999 31 13398643765751507114
21033648 29 18262225656472728849
21065199 12 18260834769978570435
22854114 59 18335140903617651001
231179 274 18342739615407783628
23402539 116 18131346462270095724
23402655 69 18131348635386176620
23557571 272 17023466335166836367
23559900 14 17096651993775643119
25 1 18341890822891543978
2916195 48 18129373977117475008
293599 30 18340206397079904840
3545911 37 18411421717623216985
449060 50 18408887326162351647
474 4 18341330084440280264
5104073 3 18113901503409386177
602551 16 16660655088817821051
633830 44 17774171106298129695
6442390 28 18113904887511857738
76465 3 10015321108726679612
8272917 22 18059016073115434695

> <PUBCHEM_SHAPE_MULTIPOLES>
359.44
11.45
1.99
0.99
3.51
0.47
-0.03
-6.31
1.38
-1.74
-0.03
1.07
-0.14
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.686

> <PUBCHEM_SHAPE_VOLUME>
200.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$