56721289
  -OEChem-04242413263D

 49 51  0     1  0  0  0  0  0999 V2000
    2.4206   -0.1618    1.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.6205   -2.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506    0.1526    1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    3.4697   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -2.6229    0.7605 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5884   -1.8899   -0.3714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    0.6162   -0.4945 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -2.6267   -0.9677 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6224   -1.7025   -0.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6326   -1.7032   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -3.5415    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -0.3499    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -3.3326    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -1.4433   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129    2.0075   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -0.6767   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    2.7945   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    0.0888    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307   -0.7310   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    3.9295    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    2.5548   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    0.8001    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074   -0.0197   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    0.7460    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    4.3026   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.9599    2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -3.1964   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -2.0110   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -0.7162   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271   -2.1444   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -4.0268    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -4.3153   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -1.6859    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -2.6295    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -3.9469    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -3.9862    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    0.3485   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    2.4151   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    2.0753    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282   -1.3257   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    4.4167    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    1.8164   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    1.4151    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440   -0.0627   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142    1.2991    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    5.0946   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    0.9025    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    0.5761    3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    2.0146    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56721289

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
23
59
19
50
29
11
9
32
46
63
40
78
80
57
5
51
54
34
7
30
76
56
53
14
84
67
35
15
55
65
45
4
43
52
82
10
12
27
48
44
8
38
74
31
36
61
72
42
47
17
6
79
66
71
73
58
69
20
25
1
60
68
28
75
16
81
39
2
49
33
41
64
62
21
22
13
77
70
83
26
37
24
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
11 0.27
12 0.57
13 0.27
14 0.54
15 0.48
16 0.09
17 -0.18
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 -0.01
22 -0.15
23 -0.15
24 -0.15
25 -0.01
26 0.28
3 -0.36
33 0.37
37 0.37
4 -0.28
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.81
6 -0.73
7 -0.73
8 0.3
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03617F8900000003

> <PUBCHEM_MMFF94_ENERGY>
61.9908

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16602902936070002530
10708813 3 18269274736580739909
11244481 83 15648197363038434973
11370993 70 17908700975051521077
11421498 54 17757303421091760782
11578080 2 17841681077204570856
11640471 11 18129107882001594837
12156800 1 16819052727033523592
12592029 89 18194981840431421753
12788726 201 17756721740447896434
13583140 156 18259992595653999747
13965767 371 18058717001757906618
14787075 74 17837492213065818471
14840074 17 18263062445140679512
15463212 79 17764017365634932969
19930381 70 18335697278166312701
20764821 26 17905615401889947205
21041028 32 18046337540316943662
22749437 52 17547001287882410652
23419403 2 15902835318125356834
23558518 356 17907857658486520182
23559900 14 16986600745770796951
238 59 18193009320170034856
35225 105 16818591348418768220
4409770 3 15605708462781587391
474 4 18411418448989834263
5048184 11 17833558168587216965
513202 73 17828731025690627746
5283268 108 18049451343934096395
5312544 6 18195245748849713815

> <PUBCHEM_SHAPE_MULTIPOLES>
496.65
7.05
5.26
1.71
7.84
3.31
-0.24
-0.65
-1.21
-5.52
0.69
0.35
-0.31
-1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1058.005

> <PUBCHEM_SHAPE_VOLUME>
278.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$