5320418
  -OEChem-05032420273D

 40 43  0     1  0  0  0  0  0999 V2000
    0.5392   -0.5835   -1.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -2.5954    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    2.2611   -0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -2.7749   -1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    1.4822    0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    3.6400    1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351   -1.3440    0.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    3.0019   -1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.3712    1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -3.7391    0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -0.8851   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.0487   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -0.3578    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -2.3561   -0.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7514    1.3210   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363    1.8521    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    0.9984    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   -0.3509   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -1.4428    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    0.9274   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    3.3285    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    1.0872    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -1.4661    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    2.1274   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.3005    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.0246    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    2.4250    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -2.8117   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -2.8730    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    3.8942   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    3.6704    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    0.0989    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -3.7162   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    2.3779    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    2.7862   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    3.1566    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    2.3423    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -2.9634   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    4.6012    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -2.0603    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  1  0  0  0  0
  5 37  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7 19  2  0  0  0  0
  8 24  2  0  0  0  0
  9 25  1  0  0  0  0
  9 40  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 32  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320418

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.17
10 -0.57
11 -0.14
12 0.08
13 0.09
14 0.7
15 0.08
16 -0.14
17 0.08
18 0.08
19 0.63
2 -0.43
20 0.09
21 0.42
22 -0.14
23 0.09
24 0.63
25 0.08
26 -0.15
27 0.14
28 0.42
3 -0.23
32 0.15
33 0.4
37 0.45
38 0.06
39 0.4
4 -0.68
40 0.45
5 -0.53
6 -0.68
7 -0.57
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 acceptor
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
5 2 11 13 14 19 rings
6 11 12 13 15 16 17 rings
6 18 20 22 23 25 26 rings
7 1 3 12 15 18 20 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
60

> <PUBCHEM_CONFORMER_ID>
00512EE200000001

> <PUBCHEM_MMFF94_ENERGY>
109.3722

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.17

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410295847527957218
11370993 70 17982725277627101665
12422481 6 18120964749427756873
12553582 1 18125165080791597655
12633257 1 17976246946916369890
12788726 201 18267602366552344385
13004483 165 18338784685300021011
13140716 1 18339360876189028080
13965767 371 17769976473859492275
14081887 123 18343011207580532408
14178342 30 18337382760740425056
14223421 5 18410009901485003748
14787075 74 17625255695247706832
14790565 3 17902803194828161804
15927050 60 14954615000299098132
16110190 28 17977095765793841674
16945 1 18409735040684271157
17349148 13 18340189809557531573
17492 89 18407478868525690051
1813 80 17167864170624038332
20715895 44 18194118513440676665
20739085 24 18259984877665963884
21033648 29 17343197663836364930
21421861 104 18263381281536380345
23184049 29 18409733928282278141
23559900 14 18408881810991794348
2748010 2 17977947882271181964
34934 24 18269554013035095015
350125 39 18410575106839756236
352729 6 18269565948886581461
392239 28 17912069853320784192
5104073 3 18410293601143985289
6287921 2 18411415137991899282
6823239 73 18129395817115716094
7097593 13 18336264531412999458
9709674 26 18269551637454132039

> <PUBCHEM_SHAPE_MULTIPOLES>
517.53
7.66
4.44
1.17
0.34
0.27
0.11
-1.15
-3.22
-0.11
-0.23
-0.15
0.12
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1174.977

> <PUBCHEM_SHAPE_VOLUME>
269.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$