54679578
  -OEChem-05092420533D

 30 31  0     0  0  0  0  0  0999 V2000
   -6.1708    0.3644   -1.0747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    1.7386   -0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -3.0335    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -1.4584   -1.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287    1.6843   -0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.7387    0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -0.1973    0.9197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -0.2501    1.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    0.6724   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.4828    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.5366   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -0.6815   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -1.9178    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    1.9155   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -0.4099    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.8296   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152    1.9933   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    0.8319    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    0.7355    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712    0.5271    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -2.5614    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    2.8514   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531   -1.3117    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    2.9626   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624    0.8947    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    0.3064    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    2.3608    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -1.0262    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7097   -0.3721    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097    1.3977    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679578

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 0.12
11 0.05
12 0.03
13 0.62
14 -0.15
15 -0.15
16 0.62
17 -0.15
18 -0.15
19 0.57
2 -0.53
20 0.35
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.37
27 0.45
28 0.37
3 -0.57
4 -0.57
5 -0.57
6 -0.55
7 -0.43
8 -0.43
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
110

> <PUBCHEM_CONFORMER_ID>
0342581A00000001

> <PUBCHEM_MMFF94_ENERGY>
55.0627

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.238

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17689717463513805394
11089746 13 17989203767683841352
11471102 20 18410294683660359298
11578080 2 13264125145159495620
12236239 1 17847061065024149087
12596602 18 14634880772427334029
12633257 1 16009032833946611760
13140716 1 18264204893630255810
13675066 3 18261681453660716344
14178342 30 17833540572796574248
14528608 73 18342455945961241173
14790565 3 18335995258898118356
15142383 8 9943539513745754951
15188451 53 15719967959430794009
15196674 1 18339082691621567818
15342168 16 18189059848823079276
15375358 24 18187652392282198331
16945 1 18336541712108294214
17834072 33 18343298184821584783
19784866 9 18410576167174198992
200 152 18202281390812066393
20157964 124 18409445848394829045
20645477 70 18342459184129439526
23402539 116 18201434821917767852
23402655 69 18273214222286565407
23559900 14 17386863715824445523
2748010 2 17905892831782521982
293599 30 18411142476282831140
335352 9 18411139135109492158
33824 294 18336267855649309810
34797466 226 15625942096424826016
351380 180 18334295362223226129
3545911 37 18335424573697157329
4072396 5 18261381231373246562
42630746 31 18341614793611650334
4325135 7 18273213115197736079
4340502 62 17822018601275551867
474 4 18410294726441337850
5104073 3 18409168848056811738
59755656 215 18339368479025096846
8272917 22 18341336591252495086
9999458 23 18113340821441465014

> <PUBCHEM_SHAPE_MULTIPOLES>
375.04
11.8
2.22
0.81
11.94
0.81
-0.03
-5.44
-0.71
-1.53
-0.13
0.81
0.02
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.717

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$