56777759
  -OEChem-05112403523D

 40 42  0     0  0  0  0  0  0999 V2000
    1.2986    0.4825    1.8393 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -4.9183    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -3.4114   -1.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.0896   -0.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.5796    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -1.6617    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -0.2429   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -1.7268    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -0.4955    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911   -2.9721    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    0.8530   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    1.6124   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    0.1797    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    1.5642    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    1.0908   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.2758    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -1.0348   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    2.7465    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    1.8288   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    2.7843   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -3.7499   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    3.4577    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    3.0067   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -2.6671    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -2.7533    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -3.6051    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -0.0694    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.1221   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468    1.8604    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -0.8968   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -2.1003   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.7265   -3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    3.1047    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    1.4855   -2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    2.9718    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099    2.6125   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    3.6803   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    4.3755    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    3.5732   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -5.4343   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  2 40  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 24  1  0  0  0  0
 10 21  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56777759

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
12
34
26
25
10
14
32
19
36
22
20
23
39
9
6
31
21
3
15
18
28
7
27
33
8
2
13
11
24
16
29
35
4
30
38
17
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.2
11 -0.15
12 -0.14
13 -0.15
14 0.04
15 0.23
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.65
20 0.14
21 0.66
22 -0.15
23 -0.15
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.57
40 0.5
5 0.03
6 -0.09
7 -0.14
8 -0.18
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 21 anion
5 1 4 9 14 15 rings
6 14 15 18 19 22 23 rings
6 5 7 11 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03625C1F00000001

> <PUBCHEM_MMFF94_ENERGY>
61.5773

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17903400087854615561
10291535 26 17549532355249604616
104564 63 16826148837524270059
10498660 4 18341893039069094057
10940486 97 17914314802456105343
11370993 144 13192265433292350144
11477941 20 16825886660026272228
11578080 2 12552330853679643270
11582403 64 15980553344283780688
11640471 11 18117818079438544081
11833330 49 17185882134125538090
121448 382 17984691479221424000
12173636 292 18265337402795310997
12539773 59 16524155328639649079
12633257 1 15574712525762311141
12788726 201 17469867244517054554
13134695 92 17978226054608199015
133893 2 18117252831693579871
13590594 115 17545607747241602617
13681431 1 18121780526124319978
13965767 371 17895463765628603293
14713325 29 17618800488593339540
14787075 74 10271017962435848842
15463212 79 18125991900366115348
16988056 13 17830722171659166789
17980427 23 18051091909835628027
1813 80 17623010092845223327
18785283 64 18261401009249440026
21304303 282 17766523083619037542
21475661 188 17317025967513376725
21524375 3 18189893295705993794
21860390 5 18123181312459079847
21864079 5 18335137635100832465
22907989 373 17545038664021459644
23175994 123 17613166169889932011
23419403 2 13129070894773716942
23557571 272 17190098748538768392
23558518 356 18337655448520815195
23559900 14 18119525445667452491
340366 18 17840571610295763335
350125 39 18336273451907651418
474 4 18335408063526724113
57527573 199 16019671433959166028
6442390 28 18123492706394655163
81228 2 17330562454030064698
9981440 41 18266726043063135929

> <PUBCHEM_SHAPE_MULTIPOLES>
460.46
6.85
5.25
1.7
1.89
6.09
-0.19
-9.56
-0.94
-2.85
-0.49
0.03
-0.13
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
987.63

> <PUBCHEM_SHAPE_VOLUME>
256.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$