5765248
  -OEChem-04162417013D

 51 53  0     0  0  0  0  0  0999 V2000
    1.7697    1.1019    2.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    2.1523   -2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    0.0428    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.3483   -1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    2.4565   -0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -0.1210   -0.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    3.0195    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    3.2196   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    1.5872    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    0.6975    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    1.1561   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    1.9807   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -0.6233    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    1.2285   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028   -0.1646   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293   -1.0543    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    1.9414   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.8289   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    1.3773    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -2.2851   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    0.1267    3.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    2.0468    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -3.1690   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -2.7683    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8199    1.0602    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -4.5359   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -4.1351    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -5.0189   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -0.1419    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    3.6621   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    3.3662    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    4.2740   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    2.9504   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    2.3313    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    1.8382   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -1.3706    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -0.5006   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -2.0829    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -0.6117   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    3.0151   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -0.6965    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -0.2240    3.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    0.6203    3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1015    3.1123    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -2.8121   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -2.1137    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -5.2242   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -4.5109    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8176    1.2069    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -6.0829    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4244   -1.1642    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 29  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5765248

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
125
93
87
95
154
43
72
78
59
149
129
97
116
110
7
141
103
83
53
144
45
75
61
155
86
58
82
33
126
81
96
44
113
152
34
117
137
119
143
47
109
37
14
52
108
10
57
123
130
120
76
135
31
142
131
127
30
71
39
134
157
18
128
49
27
112
70
40
160
102
156
106
139
48
105
41
94
90
28
118
22
136
51
122
38
24
145
35
150
77
23
84
63
114
111
26
146
140
79
121
68
5
46
153
29
92
25
20
54
151
138
13
98
124
55
60
107
66
148
159
99
74
6
133
132
64
62
158
36
91
73
88
21
89
65
4
16
100
42
9
3
50
15
80
56
69
2
32
11
85
67
19
8
147
101
17
115
12
104

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.36
10 0.08
11 -0.15
12 0.62
13 -0.15
14 0.12
15 -0.15
16 -0.15
17 -0.11
18 0.54
19 0.09
2 -0.57
20 0.09
21 0.28
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.01
3 -0.28
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.57
40 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
6 -0.54
7 0.14
8 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 3 19 22 25 29 rings
6 20 23 24 26 27 28 rings
6 9 10 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0057F88000000001

> <PUBCHEM_MMFF94_ENERGY>
81.226

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18341616988614063180
11112662 9 18334572447643029931
11513181 2 18129105691516137774
12156800 1 16446486690627037546
12160290 23 17907260546046936407
12788726 201 16893723219939113429
13692114 37 18340214111063227799
150020 26 17833521541237635282
16728300 4 17317865985648476466
17818456 19 17978231887448418487
19930381 70 18121782720910383478
20028762 73 18343578569040613775
20739085 24 18334584503300212365
22956985 138 17901104114303070547
23559900 14 17685495343357488471
463206 1 16462483812054661414
6442390 28 18412824685532987203
81228 2 17906696505308796414
9896288 288 17621039094088779680

> <PUBCHEM_SHAPE_MULTIPOLES>
563.37
8.95
5.6
1.78
7.35
8.16
0.65
-6.25
3.19
0
-1.47
-0.68
-0.36
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1212.682

> <PUBCHEM_SHAPE_VOLUME>
307.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$