56592091
  -OEChem-05062401193D

 43 46  0     0  0  0  0  0  0999 V2000
    1.0003   -3.7606    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -4.8846    0.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    2.6351   -0.5107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    2.8133   -0.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -0.6037   -0.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    4.5421    1.5443 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639    0.7002    0.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    0.6019   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    1.3339   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -0.7989   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    1.5763   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -1.3527   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    1.3901   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -1.6064    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.7397   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -2.7300    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    3.7824   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -2.9796    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -3.5405    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    1.1514   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.4489    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    0.9715   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    1.2690    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    1.0304    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    4.2052    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -3.1040    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -5.6785   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156    0.8482    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -1.1341    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545    1.2810   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -3.1934    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912    3.5159   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    4.5953   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    1.1016   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    1.6332    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    0.7859   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    1.3174    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -3.8763    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -2.4049    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -2.6302   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -5.3893   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -5.5793   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -6.7248   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6 25  3  0  0  0  0
  7 28  3  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 25  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 28  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56592091

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
11 0.23
12 0.31
13 0.05
14 -0.15
15 0.16
16 -0.15
17 0.46
18 0.08
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.07
25 0.36
26 0.28
27 0.28
28 0.48
29 0.15
3 0.31
30 0.15
31 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.71
5 -0.62
6 -0.56
7 -0.56
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 3 4 8 9 11 rings
6 10 12 14 16 18 19 rings
6 13 20 21 22 23 24 rings
6 5 8 9 10 12 15 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>
1

> <PUBCHEM_CONFORMER_ID>
035F86DB00000001

> <PUBCHEM_MMFF94_ENERGY>
89.8161

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.878

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17832987530826984270
10693767 8 16903826627992715550
1100329 8 17977387462834563555
11049842 53 18046936817266961012
11513181 2 18271518694132868006
12553582 1 17543077135251568222
12788726 201 18189328129602104530
13140716 1 18123192574064101465
13540713 5 17552905240982265621
138480 1 17112969669791563934
14790565 3 18122909724539626552
14866123 147 18265617774050589339
14955137 171 17829340420909015795
15042514 8 18264208200063957379
15230672 131 18264209098778089966
15439362 3 17614833016126862957
15927050 60 18196935478792950271
18785283 64 17758690953104898513
19591789 44 18265901254844734781
20600515 1 17983027935535464313
20642791 178 17974018249552337022
20905425 154 18412267233369982622
21796203 349 17178310836879424490
23559900 14 17762892564769530909
283562 15 18341325631245288757
3178227 256 18046642363474354059
350125 39 18193278494766545637
3882209 13 16325937641230353394
5265222 85 18337684104953388972

> <PUBCHEM_SHAPE_MULTIPOLES>
539.58
8.34
7.35
0.99
15.56
3.71
-0.02
-2.82
-0.49
-10.64
-0.95
0.26
-0.52
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1201.341

> <PUBCHEM_SHAPE_VOLUME>
286.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$