56697297
  -OEChem-05251300563D

 47 49  0     0  0  0  0  0  0999 V2000
   -2.4350    1.1804   -2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -2.9980    0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    2.0591   -0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    1.6147    0.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -0.2305   -0.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511    2.5776    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    3.1291    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    1.3213    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    2.8426   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.8806   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -0.3483   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436   -1.4874   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890    0.9729   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.9075   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -2.8101   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -0.1450    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -0.0835    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087    0.7847    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.8372   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    1.7759   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -1.2158    1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -3.9996   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    0.7381    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -4.9815    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -4.3221    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    3.2941    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    2.5743    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    4.1915    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    2.3711    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244    3.6268   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    2.7219   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    0.4587    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    1.0798    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -1.0883   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -1.4611   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   -0.7978    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    2.6136   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    2.5072   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -1.8516    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.7775    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -1.8686    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    0.8586    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984   -0.2094   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    1.5413   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -4.1495   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -6.0377    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.6344    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56697297

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
82
71
83
57
39
78
81
84
32
72
75
52
62
74
69
21
66
68
61
65
59
56
51
76
64
58
31
38
43
50
7
67
54
63
48
79
17
36
34
18
77
23
45
55
27
24
37
16
9
70
8
6
41
20
19
30
28
47
33
22
46
5
26
73
40
29
11
25
49
4
80
44
2
12
42
15
10
60
13
85
35
14
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.62
11 0.12
12 -0.11
13 0.54
14 0.09
15 0.09
16 -0.14
17 -0.15
18 -0.14
19 -0.15
2 -0.28
20 -0.15
21 0.14
22 -0.15
23 0.14
24 -0.15
25 -0.01
3 -0.57
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
45 0.15
46 0.15
47 0.15
5 -0.54
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
5

> <PUBCHEM_CONFORMER_ID>
036121D100000001

> <PUBCHEM_MMFF94_ENERGY>
66.409

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18263638636373025542
11036077 51 18412546509217585051
11552529 35 18267301117872724386
12549972 3 17344659013747577942
12553582 1 17758387861600108446
12788726 201 18270109244806041983
12839892 36 18337124380187980809
12969540 37 16464453037042359423
13004483 165 17979920737076437227
13140716 1 18194970642935086511
133893 2 17764287458979256463
13583140 156 16950279581453099284
13631057 29 17976537535998246732
138480 1 17185027267961110879
14081887 123 17979902032620061336
14363568 33 17689725155678413194
14866123 147 18410857702339181859
15842332 3 17897461698805143636
15927050 60 18269559351458476183
17138139 8 17913170348727666607
18785283 64 17976547104827004547
20602899 9 18190997124145031461
20739085 24 17903364710493789512
21033650 10 17632031757892766904
21120745 212 17761798529415455421
23558518 356 18342459214410826551
23559900 14 17976523233367033820
3091708 16 9124849752245751031
394222 165 17126221070324830009
4616759 239 18200013171533861336
463206 1 17325487104425708682
5104073 3 18338505440012971232
58807428 26 18267587901202192033
59755656 520 18341334400819154692
79837 15 18411424994482914403
9981440 41 17418093191647580828

> <PUBCHEM_SHAPE_MULTIPOLES>
486.92
9.5
5.68
1.43
13.9
8.46
-0.3
-6.58
-2.51
-7.74
-1.07
-0.79
-1.02
-2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1047.606

> <PUBCHEM_SHAPE_VOLUME>
268.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$