56696813
  -OEChem-05112409513D

 44 46  0     0  0  0  0  0  0999 V2000
    5.8211    2.0920    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -2.7716    0.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    1.9510   -2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -1.1330   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    0.5800   -1.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -1.1942   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -1.8248   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    0.2580   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    1.2020   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -1.9053   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -3.1668    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -0.6461    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989   -1.6270    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -3.2475   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -3.8782    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    1.4026    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    1.9082   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.0887    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.7166    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    1.1941    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584   -0.1687   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    1.6367    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765    2.3094    1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    2.8149   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805    3.0155    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    1.5710   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -1.4308   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -0.1720   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -3.7302    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108   -3.8016   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -4.9230    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    0.8649    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    1.7554   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -2.1457   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    1.1049    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -0.5804   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    2.6964    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121    2.4666    3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741    3.3629   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991    3.7213    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    2.4232   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861    1.0725   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    0.9246    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    2.0298   -2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 44  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 23  1  0  0  0  0
 16 32  1  0  0  0  0
 17 24  2  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56696813

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
23
21
7
36
17
29
34
10
5
13
35
28
32
20
22
30
33
16
8
18
25
3
27
4
31
24
15
26
9
2
14
11
12
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.36
10 -0.15
11 -0.15
12 0.09
13 0.54
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
27 0.15
28 0.37
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
44 0.4
5 -0.51
6 0.09
7 0.12
8 0.28
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 anion
1 4 donor
1 5 acceptor
6 12 18 19 20 21 22 rings
6 6 7 10 11 14 15 rings
6 9 16 17 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10

> <PUBCHEM_CONFORMER_ID>
03611FED00000001

> <PUBCHEM_MMFF94_ENERGY>
105.8241

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18264776449880369589
10411042 1 17689153834929197035
10493431 412 18409451349805128773
11578080 2 16270553810050805647
11582403 64 15723853410048028271
12107183 9 18191857934681891818
12390115 104 18411146835299947430
12633257 1 18263631875814562890
12788726 201 18266727151455549779
13073987 5 18338794620065811634
13140716 1 18190743033806511539
13994607 96 17846219930255497281
14142880 1 18333730234710673919
14251764 75 18197507224992920601
14468879 13 17418097585504710805
14787075 74 18201427053371578981
14790565 3 18124318198871796465
151778 21 18120370960606621851
15183329 4 18114456856330518570
15338160 23 18338808908667514521
15342168 16 18267020549245006469
21033648 144 18336536136612867348
21033648 29 17241607213240844053
21236236 1 18337952393710399086
21279426 13 18271535239110697766
21756936 100 18202845448097053248
221357 26 18129098003925103482
22182937 141 18412262839443994971
23227448 37 18413672396323967241
23845131 108 18189901916423093571
283562 15 18336823212459942995
350125 39 18338799025757907659
4058900 60 18052264994722962065
4258327 124 17968385644678115957
469060 322 16950279641672104319
474 4 18125999361151420651
497634 4 18262796388600442252
5048184 11 18410855421573878057
5104073 3 18334004004843064850
5252454 2 18334570209896418600
633830 44 17842559540050716109
7288768 16 18260835873241808081
7808743 9 18410008836465184720

> <PUBCHEM_SHAPE_MULTIPOLES>
507.5
12.51
4.55
1.24
20.5
2.57
0.19
-11.13
-0.57
-5.5
-0.93
-1.36
-0.86
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1104.409

> <PUBCHEM_SHAPE_VOLUME>
275.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$