672470
  -OEChem-04182408173D

 31 34  0     0  0  0  0  0  0999 V2000
    1.4022   -2.5899   -0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    1.1148    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    2.4212    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -3.3211   -0.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -1.1341    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.1071    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.2712   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -0.2110   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    1.1018    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -2.4214   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.3070    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.0038    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -2.5383    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -1.2795    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.4073   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.1985    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    0.6980   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.9904   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241    1.3722   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441    2.8664   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -3.4763    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -1.2994    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -1.4027   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550    3.2111    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    0.5540   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820    2.8399   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.9888   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625    0.8788   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    3.0997   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713    3.2755    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    3.3760   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
672470

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.02
10 0.29
11 0.4
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.41
6 0.09
7 0.09
8 0.05
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
000A42D600000001

> <PUBCHEM_MMFF94_ENERGY>
73.2038

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.799

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18055332877658127592
10411042 1 17185877732116862482
10608611 8 18196935680751514432
10693767 8 17771053900475892799
10948715 1 18335420153627313435
10967382 1 18267306426156857650
1100329 8 17115232464690008544
11370993 70 18410288095101743861
12173636 292 18266174109489766892
12403259 226 17910393119209314163
12500047 106 18339639044331506440
12553582 1 16609702255492561753
12730499 353 18263928740134069613
13140716 1 18411422812507510010
13464514 151 18339359643871141373
138480 1 17473825022441133623
14790565 3 18340501014398624441
15042514 8 17905895034252113986
15196674 1 18339364166703773480
15442244 35 18338799026422552298
16752209 62 18268137837267764346
16945 1 18268157461004799930
18186145 218 18272384082728987088
18219364 16 18339093626523972777
19591789 44 18339647835902649570
20510252 161 18127699433233682634
21267235 1 18122919873990426082
21279426 13 18340778040110346438
22182313 1 18340505412075493447
2334 1 18268152135345547154
23402539 116 18128814342620213294
23419403 2 17027667457274834071
23463225 33 18266180728551308314
23493267 7 18040435503221123424
23558518 356 18188209934782480290
23559900 14 18272938220147891444
23566358 2 18343023276939859127
238 59 17539648493155974141
25 1 18337103458895892357
2748010 2 18340216283419296078
335352 9 18338517422422769262
350125 39 18266466580073501865
352729 6 18413114952407771832
474 4 18267582399776639713
5104073 3 18339080510020970384
7364860 26 18124033429649433686
8272917 22 18125159329978471045
84936 182 18128808643183112289
9709674 26 18126857220871389718

> <PUBCHEM_SHAPE_MULTIPOLES>
389
6.87
3.64
0.67
0.77
0.89
0.01
-4.96
0.83
-2
0.31
-0.15
-0.1
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.807

> <PUBCHEM_SHAPE_VOLUME>
204.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$