4618
  -OEChem-05072422273D

 28 27  0     1  0  0  0  0  0999 V2000
   -3.3312    0.0047    0.5525 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.7462    0.8012   -0.8616 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    0.3430    0.2264 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.6932   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -1.2623    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -1.4909    0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    1.0844    1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    0.5582   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    0.2757    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.5116   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    0.2016   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    0.4123   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -2.1327   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209    0.0294   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    1.6319   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    0.8067    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.7934    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    1.5885   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788   -0.0060   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381   -0.8728    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    0.7139    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7785    0.5273   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114   -0.6655   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089    0.9119    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    0.7879   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -1.7356   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -2.2748   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -3.0996   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4618

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.11
10 0.19
12 0.28
13 0.28
2 -0.48
3 1.49
4 -0.55
5 -0.55
6 -0.5
7 -0.7
8 0.19
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
1 7 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000120A00000001

> <PUBCHEM_MMFF94_ENERGY>
5.8633

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18202566185160174201
12500047 106 18411417349494011179
12815109 37 17749107803019694589
12932764 1 17846205653335864364
13533116 47 18130224857510014003
14123238 8 17458343048603333717
14251717 144 18342456997896296054
14251718 22 17967253122168702189
14252887 29 18040442070373824464
15242433 33 18113900463800498379
15375358 24 18040157322478995147
17802600 8 10375874065054521003
17834072 33 18201996647053974695
17834072 8 17385718102602659749
17834076 25 18409729569259822149
20279233 1 17894919515993696595
20645477 56 18186517714100713813
20645477 70 18339079280995951119
22485316 2 18260267451690052487
23402539 116 17530679939953333196
23557571 272 16298379128775360580
300161 21 18335414677813055885
351380 180 10159697984505846853
522135 26 18201718431487904156
58051976 100 18338515356759803679
58051976 378 18335143089708609980

> <PUBCHEM_SHAPE_MULTIPOLES>
255.61
12.11
1.43
1
8.76
0.92
0.13
-0.48
-0.42
-1.12
-0.09
-0.31
-0.14
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.208

> <PUBCHEM_SHAPE_VOLUME>
176

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$