4181439
  -OEChem-09042101043D

 57 60  0     1  0  0  0  0  0999 V2000
    2.0751   -1.2889   -0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -4.0462    1.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -1.8987   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.5889   -1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245    0.2603    0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    3.3344    0.2129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -3.1084    0.5306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    1.1287   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    1.3985    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    2.3558   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    2.7826    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -0.0501   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -3.1190    1.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0557   -2.1967    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -3.9164    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    2.4654   -1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    0.5898    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    0.0434   -1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    3.4010    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    1.2837   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -3.8741   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    1.1936    2.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    2.5787    2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -3.0124   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -0.7469   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.4986   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -0.8268   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    1.6640   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    0.3386   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    1.5841   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    0.5945   -2.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   -2.5371    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    4.3253    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -2.7810   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -1.6671    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -4.7700    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -4.3399   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    3.4312   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -0.4907    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.8533   -2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    4.4799    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -2.2839   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    1.3351   -2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -4.2306   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -4.7453    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    0.5731    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189    3.0281    3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -3.5989   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -2.7039    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163   -3.5302    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -1.7787   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    2.6375   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    2.4995   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.6876   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    1.4464   -3.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.3412   -3.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3781    1.1606    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 50  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5 29  1  0  0  0  0
  5 57  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4181439

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.28
14 0.28
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.27
22 -0.15
23 -0.15
24 0.28
25 0.08
26 0.08
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 -0.15
31 0.28
33 0.27
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.36
43 0.15
46 0.15
47 0.15
5 -0.53
50 0.4
51 0.15
52 0.15
53 0.15
57 0.45
6 0.03
7 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
5 6 8 9 10 11 rings
6 25 26 27 28 29 30 rings
6 8 10 12 16 18 20 rings
6 9 11 17 19 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
003FCDBF00000001

> <PUBCHEM_MMFF94_ENERGY>
88.8645

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.231

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18334581290775022621
10366900 7 17840580728136877245
12156800 1 15309851547461672013
12788726 201 17917161480735315633
13617811 41 17972309879703958399
14114211 68 18043559233083515726
151778 21 18335420153949105967
19319366 153 18409732888974227550
20600515 1 16414614009069488243
20764821 26 18194945547267025075
23419403 2 17027165053680794496
23536364 44 18053976058259036950
23559900 14 18045760335767831525
238 59 18041011608944201968
3380486 77 18122906417256332374
3493558 16 17544190476985527645
35225 105 17259687745334658039
3524813 1 17548705535411258182
5252454 2 18262798587639645431
57527573 199 17700954768733568824

> <PUBCHEM_SHAPE_MULTIPOLES>
598.66
7.59
5.3
2.46
7.16
4.86
0.44
-0.71
-3.06
-3.07
3.01
-1.02
-1.61
-1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1297.721

> <PUBCHEM_SHAPE_VOLUME>
329.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$