53316284
  -OEChem-05052413533D

 65 68  0     1  0  0  0  0  0999 V2000
   -0.6457    2.4860    2.4464 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   -1.0943    1.1251 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.9884    0.0756 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989   -1.1375   -0.9252 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    5.6634   -0.4076 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    4.6029    1.4026 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    5.4143    0.0965 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954   -1.9715   -0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -2.3685    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -2.5405   -0.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -0.4440   -1.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -1.2880   -2.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.5369   -0.8712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9246   -2.8357   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -1.8944   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -1.3916   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -3.4282   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    0.5944    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -2.6967    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -4.2219    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -0.1845   -2.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -2.1108    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    1.0308    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666    1.1946    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -2.5842    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -2.1306    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    1.1018   -2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -1.9055    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    2.0675    1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    2.2312    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -1.4522    2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -1.3393    2.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    2.6678    1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    2.1302   -2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.2664   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.7854    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    3.4877   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    3.3231   -1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    2.4594   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4872   -2.1545   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    4.7638    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -0.3579   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -4.3088    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -3.8427   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -4.3437    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -4.4405    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -4.9861   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -2.0861   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -0.3152   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -0.1518   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    0.5688    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490    0.8706   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -3.0297   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -2.2137    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493    2.6994    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -1.0117    3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015   -0.8062    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    3.4752    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    2.0166   -3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    0.4799   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    4.1112   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    2.5786    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689   -3.1669   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8290   -1.4081    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0419   -2.0191   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 41  1  0  0  0  0
  6 41  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
  9 22  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 48  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 27  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 29  1  0  0  0  0
 23 51  1  0  0  0  0
 24 30  2  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 31  2  0  0  0  0
 26 54  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 28 32  2  0  0  0  0
 28 36  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 38  1  0  0  0  0
 34 59  1  0  0  0  0
 35 39  2  0  0  0  0
 35 60  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 38 61  1  0  0  0  0
 39 62  1  0  0  0  0
 40 63  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316284

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
46
167
16
106
2
84
121
135
151
169
172
80
129
132
162
67
174
14
155
41
73
163
157
36
120
98
92
85
146
83
139
148
134
86
1
33
9
165
79
105
10
153
137
25
150
32
125
114
44
141
63
158
87
93
24
91
64
27
115
160
76
68
5
40
43
152
56
12
138
23
136
21
164
142
54
96
8
28
39
104
59
66
111
149
49
37
48
74
140
89
88
100
55
90
31
128
116
17
3
122
61
97
77
70
53
34
161
95
52
175
65
71
11
131
170
62
47
30
18
147
144
78
112
117
166
103
119
19
113
13
94
26
35
118
6
58
102
123
130
107
99
50
159
133
45
176
20
38
4
177
81
156
109
126
168
29
60
82
69
173
143
7
22
51
110
75
42
15
124
127
154
72
171
108
145
101
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.19
10 -0.52
11 -0.7
12 -0.82
13 0.53
14 -0.04
15 -0.12
16 0.55
17 0.51
18 -0.14
19 -0.14
2 -0.34
20 0.14
21 0.51
22 0.71
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.14
28 -0.14
29 0.19
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 1.16
37 -0.14
38 -0.15
39 -0.15
4 -0.34
40 0.28
41 1.16
48 0.4
5 -0.34
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.34
60 0.15
61 0.15
62 0.15
7 -0.34
8 -0.43
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 donor
1 9 acceptor
4 10 11 12 16 cation
6 10 11 13 14 15 16 rings
6 18 23 24 29 30 33 rings
6 19 25 26 28 31 32 rings
6 27 34 35 37 38 39 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032D8ABC0000002E

> <PUBCHEM_MMFF94_ENERGY>
104.3921

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18052546766453413825
10816530 23 17255399319812388088
12156800 1 16556818284374587490
12355185 1 18047791181078710076
133893 2 17459209480756194543
14068700 675 18339913896611324951
14394314 77 18410300185820200212
14725015 67 16251383094138377567
14840074 17 18042984077196528820
14955137 171 18335140907897684150
15200665 1 17178543473714329540
17980427 23 18271525308714124335
20600515 1 18128264393432654445
21033648 29 17774142540112643250
2132832 1 18411978075107878743
23559900 14 18264481948743181943
3493558 16 18270399533287253096
35225 105 17483931819270332904
392239 28 18040707044877507250
463206 1 18261121759092207944
469060 322 17603860049701582706
581034 39 17907029374233234642
6086070 43 18409161122112032207

> <PUBCHEM_SHAPE_MULTIPOLES>
766.16
9.26
6.98
2.33
0.39
8.36
-0.19
-9.24
2.18
1.11
0.91
0.54
0.91
-2.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1669.686

> <PUBCHEM_SHAPE_VOLUME>
417.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$