52359705
  -OEChem-05092409413D

 48 51  0     1  0  0  0  0  0999 V2000
   -4.0770   -0.8239    1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -1.2190    2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    0.1877    0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    2.7884    0.6971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    2.0403   -1.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    0.1177   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    0.3362    0.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0901    1.7156   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -0.7751   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -1.2983    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -1.2731   -1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    3.8658    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.5902    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    2.7998    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    3.3793   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -2.3196   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -0.6190    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.2944   -2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   -2.8178   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -0.6006    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.1288   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -1.3641    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -1.3507    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650   -0.5663    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    0.8738   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939   -1.4167    1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557    0.1873   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731    0.9081   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.2252    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954    0.6622   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -0.8752   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427    4.8497    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    3.8248    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    2.4177    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    2.1754    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    3.9250   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -2.7746   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -2.6802   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -3.6126   -2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -1.9470    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223   -1.9290    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645   -1.1270    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    1.4472   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1140   -1.2390    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642   -2.4794    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5669   -0.9193    2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    0.2114   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    1.4988   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  2  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 33  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
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52359705

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.36
10 0.08
11 -0.15
12 -0.3
13 0.54
14 0.26
15 0.08
16 -0.15
17 0.4
18 -0.15
19 -0.15
2 -0.57
21 0.31
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
27 -0.15
28 -0.15
3 -0.73
30 0.37
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.05
40 0.15
41 0.15
42 0.15
43 0.15
47 0.15
48 0.15
5 -0.57
6 -0.62
7 0.62
8 0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 6 acceptor
3 4 5 8 cation
5 4 5 8 12 15 rings
6 20 21 24 25 27 28 rings
6 6 17 20 21 22 23 rings
6 9 10 11 16 18 19 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>
2

> <PUBCHEM_CONFORMER_ID>
031EF21900000001

> <PUBCHEM_MMFF94_ENERGY>
77.3077

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18410849985057670605
10764073 3 14402140493550974843
11049842 53 17338426788278145514
11315621 246 18272373122073058374
11477941 20 18340768243095304628
12107183 9 17537991473403478168
12107698 1 18339364166746290260
12553582 1 18339912831353758515
12714826 92 18131342012340910427
12788726 201 18410006641742249091
13583140 156 17488159557817937890
13911987 19 17749666402182424691
14114206 34 18262216916082081647
14251757 5 18340485659531559070
14347332 77 18412259549762757894
14910302 57 17631472123405451558
14955137 171 18054521463450681163
15361156 5 15052017883714321034
16994733 274 14996821257797427239
1813 80 18057028332428726319
21033650 10 18267329572526958796
22907989 373 18269826550148024045
23559900 14 15913052044927736714
23598288 3 18337384933919984763
25147074 1 18042111086307107570
3388396 114 17972047095982900084
340366 18 17834953075512863198
4169191 19 17313675958079541540
4409770 3 18342166727601763589
46194498 28 17774441707019163296
469060 322 18115042852124143081
497634 4 17530685389845163567
633830 44 17749953224820316762
7237137 82 18412260631846817340

> <PUBCHEM_SHAPE_MULTIPOLES>
544.56
13.15
3.59
2.1
18.68
3.5
0.04
-3.63
-2.31
-6.73
-0.78
-0.54
-0.55
-1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1200.337

> <PUBCHEM_SHAPE_VOLUME>
291.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$