51486338
  -OEChem-04252404083D

 49 50  0     1  0  0  0  0  0999 V2000
    1.0540   -2.8534    1.5384 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    1.4804    0.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -2.1999    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    2.3050   -1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121    1.5563    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -0.6422   -1.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    1.6649    0.9840 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -1.6706   -0.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    0.3827   -0.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0108   -2.7563   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    1.2386    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -1.8655   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    1.2306   -2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -2.6158   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -0.8623    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -1.7068    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314    2.4553    2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -3.3545    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    0.3287   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -1.2380    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    1.1443   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    0.7686    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -0.4226    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    3.9170    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    2.6159   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635    1.0995    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -0.1071   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -0.4255   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -2.5476   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -3.7936   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1209    1.9996   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    0.6121   -3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    1.7405   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6136    1.4299    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    2.3345    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    2.0618    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -4.1384    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    0.5812   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -2.1637    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120   -0.7798    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    4.0580    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    4.3221    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    4.5029    2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    1.8747   -2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    2.7642   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    3.5705   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6788    1.0417    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411    0.1565    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498    1.8472    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51486338

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.24
11 0.57
12 0.57
14 0.05
15 0.05
16 0.33
17 0.3
18 -0.11
19 -0.15
2 -0.57
20 -0.15
21 0.08
22 0.08
23 -0.15
25 0.28
26 0.28
28 0.37
3 -0.57
34 0.37
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
5 -0.36
6 -0.73
7 -0.73
8 -0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 1 8 14 16 18 rings
6 15 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03119E8200000003

> <PUBCHEM_MMFF94_ENERGY>
68.9904

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18041566949117550910
12107183 9 18266451006649285146
12390115 104 18408609170926868206
12788726 201 18052557730892360821
12978246 48 18262236728423034263
13583140 156 17241045384484558403
14251764 38 18057319707342367672
14251764 75 17914346675693057393
14466204 15 18114730621218531626
14765038 42 18408892832411243108
14950920 106 13984665845110013039
15119646 57 16988857076711169753
15163728 17 18059863830914068007
15420108 30 17118610173654469466
21033650 10 18197518387834182934
21133410 221 14597457090512201677
235170 7 14979944874664363565
328310 18 16917077663003802355
38570 142 18337123267317047758
392239 28 17970361510408212539
397830 11 11963671179855299644
445580 125 18343028770150126806
46194498 28 14691129601381791435
474 4 18261105245101391899
484985 159 8430325589093715945
5048184 11 18200037214291356481
5104073 3 18259979366901696530
5895379 119 18341618169841105964
6299153 45 18262222345342873778
6328613 192 18189336935213976124
6700243 42 17196887047118394710
7064713 232 18342172224368812848
7288768 16 18334869273086051323
7808743 9 18201718414761820027

> <PUBCHEM_SHAPE_MULTIPOLES>
500.5
13.11
4.45
1.79
7.41
0.29
-0.01
-11.32
-2.29
-3.42
-1.29
-2.07
-1.28
-3.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.127

> <PUBCHEM_SHAPE_VOLUME>
292.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$