56477927
  -OEChem-04262413523D

 42 44  0     0  0  0  0  0  0999 V2000
    0.9889   -2.3376   -1.7405 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    2.8755   -2.0293 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    3.3820   -0.1222 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.3181   -0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    0.7629    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6147   -1.3262   -0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.8341   -0.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.7050    0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8599    0.7365    0.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1053    0.3378   -0.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -0.9973    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -1.3094   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    0.3030    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    0.2577    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -2.0155    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -1.1706   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -2.2229   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    0.0876    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    0.5851    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760    0.5772    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059   -0.7852   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    1.4604    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555   -1.7334    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -0.6254   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    1.6202    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577   -0.4332    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    2.3784   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8217   -0.1864   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -3.0353    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -2.8128   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180    1.5868    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -1.7488   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    2.2872    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -1.3042   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449   -2.5256    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -1.4791   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230    2.5631    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6362   -0.2129    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2178    1.6386    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.0863   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2800    1.2785    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9111   -0.2085   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  2  0  0  0  0
  6 28  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
  9 39  1  0  0  0  0
 10 28  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 26  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 22 25  2  0  0  0  0
 22 33  1  0  0  0  0
 23 26  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56477927

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.08
10 -0.8
11 0.05
12 0.17
13 0.08
14 0.09
15 -0.15
16 0.44
17 -0.11
18 0.54
19 -0.15
2 -0.34
20 0.12
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.96
28 0.69
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.36
41 0.37
42 0.37
5 -0.57
6 -0.57
7 -0.49
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 9 donor
5 1 8 12 16 17 rings
6 11 13 15 19 23 26 rings
6 14 20 21 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
25

> <PUBCHEM_CONFORMER_ID>
035DC8E700000002

> <PUBCHEM_MMFF94_ENERGY>
83.2451

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.721

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18201995525677685546
10162869 55 18336255821093015055
11719270 70 18131068212344774342
11724838 91 18342453738374606530
12107698 1 18113897126991133368
12166972 35 18271527495063247160
12516196 113 17346596349072692003
13533116 47 17531525369785013586
13914758 101 17095519544591741741
14400156 96 17677051364940101068
14429380 56 18335411387968470853
14461889 52 18130786750596025715
15131766 46 17825393139584061492
15183329 4 18342747325053941345
15348495 7 17604158106903185666
15419008 47 16732695039146168541
20157964 124 18408042905437717602
21033648 29 16443334390990013860
21049683 271 17775280591251710185
21304303 94 11887957644803720164
21315763 129 18335702680802816548
21315763 28 18335419037315598731
21315764 268 18187080624671513933
21344244 181 15123520202625785300
21344244 78 18265034870411457608
22149856 69 17417265255762082251
23522609 53 17559702614969283681
23559900 14 17629209216590625703
23569917 315 17917717855469139766
249057 25 18411708655587903657
3004659 81 18341899558934041586
3044373 193 17530972418441396165
34797466 226 14908177564348825849
397830 11 17241342398384037961
4325135 7 18272931613807812143
59682541 35 17846489353295844115

> <PUBCHEM_SHAPE_MULTIPOLES>
528
22.63
2.61
1.28
35.27
1.22
0.33
2.27
-3.16
-4.21
1.24
-1.87
0.07
-2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1134.357

> <PUBCHEM_SHAPE_VOLUME>
294

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$