52202780
  -OEChem-04262410343D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.5650    3.0118   -0.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    0.1633   -1.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -2.4317    1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -3.7306   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -0.8366   -0.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999   -1.7240    0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -0.0683   -0.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3941    1.4016   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399   -0.6897   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    2.0679    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -1.9300    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    1.9242    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -2.1228   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -1.0260    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -2.5693   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    2.8387    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    0.0668   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    3.4759    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -1.1087    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    1.0772   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -0.0986    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    0.9945    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    1.3144   -2.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -0.1235    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    1.9695   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750    1.4682   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134   -1.7276   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -0.1346   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -0.6952   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.5859   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -2.4238   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -3.0231    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    1.2484    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -0.7777    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    3.0112    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    4.2413   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -1.9530    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117    1.9550   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -0.1626    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    1.7806    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    2.2361   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    1.3476   -3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.2265   -3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52202780

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
72
111
103
100
87
130
58
102
123
75
71
127
91
104
9
124
44
65
49
33
47
28
101
68
56
8
41
14
2
95
25
24
121
61
73
86
42
79
54
84
19
23
131
92
45
136
3
62
57
80
15
5
7
99
85
138
48
113
116
90
119
66
129
74
94
89
77
125
76
133
70
135
12
17
108
105
98
43
132
59
118
52
16
27
110
109
134
115
69
36
51
37
30
63
40
60
117
26
122
128
21
34
22
46
114
120
96
126
35
93
50
6
64
10
18
107
13
39
106
112
81
38
83
67
29
31
53
97
20
4
11
78
32
88
137
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.28
10 -0.04
11 0.63
12 -0.15
13 0.44
14 -0.14
15 0.63
16 -0.15
17 0.08
18 -0.01
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.28
3 -0.57
30 0.37
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.73
6 -0.73
7 0.3
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 1 10 12 16 18 rings
6 14 17 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
031C8D1C00000001

> <PUBCHEM_MMFF94_ENERGY>
40.194

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341609270352214425
10670039 82 18410586071964863092
10708813 3 18046340834440269490
10759866 29 18186524336776597864
11112662 9 14903441800638791419
11370993 70 18120642544363710180
11725454 13 16987411236317154410
12166972 35 18113891684650066327
12553582 1 18339661004525651633
12788726 201 18343027687491736481
13402501 40 18129365129041714328
13965767 371 17611460835781454424
14081887 123 18272081686908711424
14466204 15 17835233442472849594
14790565 3 17551793621730802081
17818456 19 18409720747587342162
192875 21 18186799149668260485
20715895 44 17970334937439933085
20764821 26 18051121785733490505
22749437 52 18336265622144775580
235170 7 16200146582348685725
23557571 272 18202290212010163326
35225 105 18270381820546965172
3680242 22 18409451349831457497
469060 322 16159939847202688061
526903 126 18198058084665683129
9981440 41 18337664222674589539

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
8.18
4.1
1.66
2.18
0.12
-0.68
0.15
0.24
-2.76
0.83
1.06
0.75
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
918.899

> <PUBCHEM_SHAPE_VOLUME>
249.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$