5391922
  -OEChem-04232416563D

 31 33  0     0  0  0  0  0  0999 V2000
    1.4048   -2.3249    0.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    2.3203    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -0.0093    1.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -0.0102    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -0.0028    0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -0.0044    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -0.6970    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.6969    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -1.1596    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    1.1559    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -1.4244   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    1.4277   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    0.0024   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -0.7021   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    0.7085   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    0.0032   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.0041    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    0.0108   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099   -0.0028    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    0.0114   -1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    0.0044   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -2.5079   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    2.5112   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.0094    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    0.0076   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -1.2335   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305    1.2424   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    0.0161   -2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    0.0171   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4164    0.0054   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231   -0.0138    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5391922

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 -0.05
14 -0.15
15 -0.15
16 0.01
17 0.54
18 -0.15
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
4 -0.57
5 -0.1
6 -0.52
7 0.09
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 6 donor
5 5 7 8 9 10 rings
6 16 17 18 19 20 21 rings
6 7 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
0052463200000001

> <PUBCHEM_MMFF94_ENERGY>
56.8753

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17895183403353695229
10912923 1 17632573868168222831
11287383 113 17168146754003095340
11315181 36 16988838402019136417
11471102 20 18410008845255332284
12107183 9 16553991246701161314
12236239 1 17704355467739572184
12403259 415 17822010929873012932
12616971 3 18131633374152890759
12730499 353 18113337500825408650
13590594 115 18202004308896732656
13760787 5 18342738520370477796
13862211 1 18340200792306059990
14386348 63 17748829613677011123
14573314 32 17313381197391792566
15375358 24 17603300445131812143
15788980 27 18343298145744918428
17834072 33 17561079224210316772
17844677 252 18260831488207305909
1813 80 18201451241889360396
19489759 90 15574431020799099783
200 152 18272647939781400673
20612939 158 18412824720330608140
20645477 70 18335979775350741718
21033648 144 18199737206082396788
21033648 29 18041263440041194941
21033650 10 16198776621131119232
21267235 1 18339932520069067990
21641784 216 18188225203987837076
21792961 116 17894635817152477774
221357 26 18336535054160347941
22646028 1 17560796641221721101
2297311 6 16732708233733814477
23402539 116 15985103007367022841
23536379 177 16343705430731743726
23557571 272 16732987487690362727
23559900 14 16516240704799340483
29717793 49 17632577132665290508
34797466 226 16660942023078078046
4340502 62 16732697256098093170
474 4 17771610519763654912
5104073 3 16661199239968854609
542803 24 17704354372575639629
573450 72 16774075172416446431
602551 16 16226053331024991713
67856867 119 16701164434480647144
7495541 125 16950287333942590228

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
13.64
1.44
1.3
2.55
0
-0.09
-0.01
-0.79
-2.11
0.09
2.62
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.034

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$