61152160
  -OEChem-06042102513D

 35 35  0     1  0  0  0  0  0999 V2000
    4.6078   -1.6370   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -1.7331   -1.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -2.0778    1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    3.6480    0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    3.2034   -1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772    1.7237   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -1.3374    0.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -1.0921   -0.4672 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4705    0.3809   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    1.3737    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -1.8570    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -1.6415   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -1.6424    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -0.9036    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    2.8139   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    0.3175    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586   -1.2419   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    1.2003    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -0.3592   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387    0.8618    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.6940   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    0.6790   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.4834   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    1.1213    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.3132    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -1.2542    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -1.7933    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -2.8915    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    0.5929    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -2.1895   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    2.1504    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348   -0.6343   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -2.0082    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    4.5805    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2117    1.3292   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  2  0  0  0  0
  6 20  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61152160

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.65
10 0.06
11 0.2
12 0.57
13 0.66
14 -0.14
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
26 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.5
34 0.5
35 0.45
4 -0.65
5 -0.57
6 -0.53
7 -0.73
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 1 3 13 anion
3 4 5 15 anion
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03A51BA000000001

> <PUBCHEM_MMFF94_ENERGY>
35.8738

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.865

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18199192978076073657
12166972 35 18130786715855868922
12403260 363 18341045242594110359
12507557 5 18411418380296627475
12616971 3 18273777142950669127
12633257 1 18339933588983259185
13583140 156 18114192904077090979
14178342 30 17753893028111349642
14251764 38 18413107273275622673
14466204 15 18045773494771783000
15295992 7 18113910342352081619
15848702 68 18409729552027218540
17492 89 18341050817183112359
17868525 174 18115579336325217688
18335252 114 18048869703174826069
192875 21 18201158745783572161
20671657 1 18340771550050673836
20681677 76 18262525913014150275
20715895 44 18197775501920115609
21033648 29 17022893537296374029
21709351 56 18341887459895494847
21860390 5 18271815587930388068
21864079 5 18342463672523004167
22749437 52 18339082721412454529
23227448 37 18413107252195918605
23557571 272 16486973921607848307
23559900 14 18343299253825622178
345986 75 17244967252251244450
351380 180 18410572843049047919
474 4 18261951959048242914
5104073 3 18408046225848215363
5895379 119 17631468773336527296
67856867 119 18341603862787857417
9971528 1 18271525282854876534
9981440 41 17977659041805399594

> <PUBCHEM_SHAPE_MULTIPOLES>
371.39
10.15
3.47
1.13
6.73
3.12
0.02
3.04
0.09
-4.35
-0.1
-0.28
-0.06
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.899

> <PUBCHEM_SHAPE_VOLUME>
212.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
