5382069
  -OEChem-05052409183D

 34 36  0     0  0  0  0  0  0999 V2000
    2.0373   -2.1178   -1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    1.4217    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301    1.0995   -1.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0865   -0.6305    0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -0.4404    0.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -0.7607    0.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -0.4682   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    0.5935    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976   -1.1468   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    0.6147    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -0.7474   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    1.4260    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.2586    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.1398   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538    0.0845   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    1.1597   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492    0.4940   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -1.1414    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    0.3881   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -1.2728    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721   -0.5136    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438    2.3563   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -1.5729   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    2.2524    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -1.4009    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    0.5263   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -0.0978   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424    1.7896    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    1.1491   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -1.7129    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -1.9283    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    2.2431    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    2.9794   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    2.8723   -1.6005 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 22  1  0  0  0  0
  4 21  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 14  1  0  0  0  0
  6 25  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 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  3  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  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 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5382069

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.54
11 -0.15
12 -0.15
14 -0.05
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.09
2 -0.57
20 -0.14
21 0.54
22 0.28
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.57
5 -0.1
6 -0.52
7 0.09
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 5 7 8 9 10 rings
6 13 17 18 19 20 21 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00521FB500000001

> <PUBCHEM_MMFF94_ENERGY>
68.9813

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.695

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 15072237751603319089
12390115 104 18187367576528059785
12403259 415 18411417340677028609
12616971 3 15985107444347528969
12730499 353 18413112762096159774
13073987 5 17749388135909605683
13631057 29 15213878154454523857
13760787 5 17346885558905635834
14341114 328 15791731914348088514
14386348 63 18409452496397736555
14573314 32 18410294692160688261
15183329 4 16917349220869656693
15475509 35 11743573016708505156
15788980 27 13830135009196190622
17834072 33 15554450703835991874
17844677 252 18260834825301890385
17857418 61 14620795985345969949
18927931 339 12463569591457880005
19377110 9 15574719084361494961
19489759 90 17603586348436115395
200 152 17060342915780402979
20511986 3 15430304884688232167
20645477 70 17988932141199171718
21033648 144 17274248573542477553
21033648 29 18341038688279124089
21033650 10 16806461192817813276
21637258 2 14189576296030992204
21641784 216 18128560248456361416
21709351 56 18200590414130536415
21792961 116 18340215111774121006
22061861 79 18131356293101914566
221357 26 17989203733150218176
22289505 5 18272646810184182084
23402539 116 17822008748372660886
23557571 272 18114190726079836895
23559900 14 17968944071767359830
23569914 152 16906936596715133093
2916195 48 18259982699416061056
29717793 49 15769781247337520708
300161 21 16298096580362793343
3004659 81 13973967627511276720
34797466 226 18188505660681874790
3545911 37 18411704304775028107
5104073 3 17531244998904580681
542803 24 16153427250752277486
9849439 229 17027384887989169269

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
15.62
1.66
1.31
3.78
0.42
-0.1
4.58
2.81
1.27
0.17
-0.26
0.07
2.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.549

> <PUBCHEM_SHAPE_VOLUME>
226.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$