52326281
  -OEChem-05092419473D

 57 59  0     1  0  0  0  0  0999 V2000
    1.3228   -1.5407   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    2.8958    1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -2.1586   -0.3042 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8170    0.3579   -0.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -2.4350    0.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2399   -1.3506    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -0.9338    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -3.8072    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -0.5955    1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -0.7472   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -1.1089   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    0.6698   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    1.2813    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744   -0.1120   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    0.4015    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -0.8368    2.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692    0.6432    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.0290   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    2.3904    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822    0.1483   -2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.5882    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -1.2956   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    3.0353   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -0.0612    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039   -1.9451   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    3.9991   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    3.8742    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.3278    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -2.5459    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -2.9612   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -2.0943   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -1.0713    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -0.0781   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -3.8523   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -4.0712    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -4.5839    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -1.6849   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    1.7545   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    0.3558   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.7200    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444    0.7502    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178    0.9997    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.1623    3.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.6550    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -1.8571    3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9179    1.4244   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612    0.8510   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4778   -0.7787   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    0.5705   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.5785    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -1.7878   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342    2.8422   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.4203    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -2.9308   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    4.6969   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    4.3788    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689   -1.8331    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 37  1  0  0  0  0
 12 18  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 19  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  2  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
52326281

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 0.57
11 -0.15
12 0.44
13 0.48
14 -0.14
15 -0.15
16 0.14
17 -0.15
18 -0.14
19 -0.04
2 -0.28
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.01
28 -0.15
3 -0.91
30 0.45
31 0.45
37 0.15
4 -0.66
42 0.15
46 0.15
5 0.65
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.14
7 0.56
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 2 19 23 26 27 rings
6 18 21 22 24 25 28 rings
6 6 9 11 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
031E6F8900000001

> <PUBCHEM_MMFF94_ENERGY>
63.6339

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11456790 92 18335998527741868281
12166972 35 18129377262814584707
12422481 6 18129395821120435264
12633257 1 18338810017027533039
12760667 363 18341048523938568606
12788726 201 18115296770611326912
13402501 40 18410290285962365461
13782708 43 17677627521712424195
14466204 15 18410291453666098402
15131766 46 15767774733802144576
15815584 197 18270701795484651111
17349148 13 17845944016871194123
17492 89 17906169903801134491
17980427 23 17418103147518981377
19311894 1 18336269023933766371
20600515 1 18271541865132386020
21304303 282 17460872882851203485
21814621 53 16370442259116231972
23402539 116 18343584023152765231
23559900 14 18196923595162079291
24893992 56 18261111877669821177
4409770 3 18261946341410640893
6009941 240 17385437726372776682
653340 110 18197220235240966416
7226269 152 18261112963299813802
79837 15 17834964066571726192

> <PUBCHEM_SHAPE_MULTIPOLES>
554.53
13.68
4.08
1.71
12.12
3.21
0.33
-6.71
0.27
-1.55
-0.16
-1.97
-0.11
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1172.61

> <PUBCHEM_SHAPE_VOLUME>
312.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$