55876759
  -OEChem-04242413563D

 49 51  0     0  0  0  0  0  0999 V2000
    0.3018   -1.5989    1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    3.9050    1.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    3.0402   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -3.1147    0.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    2.1954   -0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -3.2505    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   -2.3587   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -2.6354    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -1.5729    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -1.4139   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -2.5479    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198   -0.2795    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    0.7137   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993   -1.8729   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -2.4875    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131    0.4136   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -0.5980   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   -0.8797   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    2.0620   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895   -1.2574   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    3.4678   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -1.6717    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -0.7271   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    3.3058    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    2.6568   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192    2.8707    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    3.6355    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -3.6901   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -4.1015    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -2.2557    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -3.5019    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -3.8935    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -0.0557    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -2.8765   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -3.2169    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    1.1722   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    0.1402   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351   -1.1138   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.4962   -2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -0.9367   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -2.1916   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.0717    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    3.9798   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -1.7714    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    1.3621    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -0.0920   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    2.1048   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    2.5157   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    4.0492    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 22  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55876759

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 -0.14
11 0.57
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.54
2 -0.28
20 0.14
21 0.48
22 -0.15
23 -0.15
24 -0.04
25 -0.15
26 -0.15
27 -0.01
3 -0.57
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.73
44 0.15
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
6 0.2
7 -0.14
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 2 24 25 26 27 rings
6 7 10 15 17 22 23 rings
6 9 12 13 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
03549C9700000001

> <PUBCHEM_MMFF94_ENERGY>
52.7082

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 15527706878718014114
1100329 8 18195530298854515089
12104220 1 17903060146316961642
12156800 1 16300318658507100804
12645989 146 18343586214019616862
12788726 201 17835255453931379596
13122387 1 18337679602883299816
13402501 40 18266181827815360580
14081887 123 17979347569537795256
14647877 51 18340204189303184584
14725015 67 18408876347988605467
14790565 3 17403742147040087041
14931854 50 18262805064102103590
17818456 19 17830165810507467378
19319366 153 17536602807455462617
19930381 70 18265894846785379051
20642791 35 18409724063644427099
20764821 26 18336275625329557152
20775438 99 17909237494388594399
21141583 151 18266746770427690518
21344244 246 17908125926935122951
23559900 14 18411127052749426545
238918 7 17910108346056721576
3178227 256 17978808809500783289
3298306 158 17980762954250765796
392239 28 18267582395660773832
463206 1 18194124001749134264
5047190 69 18339914919567363546
532947 4 18266734878164310283

> <PUBCHEM_SHAPE_MULTIPOLES>
528.08
8.78
5.92
1.36
2.73
4.66
0.16
-2.2
1.78
-2.89
-1.9
-0.4
-0.39
1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1131.665

> <PUBCHEM_SHAPE_VOLUME>
292

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$