123938
  -OEChem-06042102383D

 30 29  0     1  0  0  0  0  0999 V2000
   -3.2282   -2.2351   -1.2486 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    1.6771   -1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -1.6999    1.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -0.2452    1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -1.3340   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    0.5010    0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.0999    0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    1.3232   -0.0684 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    1.0201   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    0.2803    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    0.5720    0.4757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7353    0.3762   -0.3232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2820    0.7822   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016   -0.4432   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -0.8959    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.2213    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    0.8628   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    2.0993   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    0.4044    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -0.7911    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    0.7446    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.4391   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -0.6401    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.2935   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -0.1171   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    2.3188    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    1.2161   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -2.4101   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -2.6478    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -0.3313    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123938

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
137
22
83
117
24
63
132
145
7
141
49
146
187
71
12
67
171
34
69
33
94
106
140
27
153
175
122
55
190
103
47
40
173
19
121
82
11
4
96
180
189
15
14
144
177
123
97
59
135
154
183
85
109
68
151
188
61
162
32
182
21
29
168
163
156
88
92
179
126
158
2
77
125
111
155
65
113
150
186
3
90
98
42
16
157
79
147
46
184
101
108
81
20
74
112
142
152
48
64
80
99
18
107
36
91
118
45
57
172
8
167
54
62
164
120
127
66
170
31
114
104
25
148
60
43
160
53
23
10
41
89
35
166
143
165
139
119
136
128
28
5
161
169
110
100
138
58
116
133
181
78
76
56
124
30
176
9
185
73
39
134
17
37
72
102
95
75
51
44
52
6
129
50
38
105
174
115
87
84
93
178
131
149
86
159
70
130
26
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.41
10 0.06
11 0.33
12 0.36
13 0.57
14 0.23
15 0.66
16 0.66
2 -0.57
23 0.37
26 0.36
27 0.36
28 0.18
29 0.5
3 -0.65
30 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 3 5 15 anion
3 4 6 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001E42200000001

> <PUBCHEM_MMFF94_ENERGY>
19.5074

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18334572443052637421
12032990 46 17749113278871005216
12186901 62 14345786150593177863
13167823 11 18271805756565851319
13296908 3 17603583036531091864
13533116 47 16128102126847981047
13583140 156 15123500415421704126
13675066 3 18333452045104577589
13760787 19 17917432055290406420
14252887 29 18113901567897523344
14386348 63 17531251659760546369
15239191 94 18411410683841787974
15537594 2 18334861593399974702
18186145 218 16008745822852151676
19026448 5 17846495963007509716
19422 9 18130503127849927598
1986462 14 14923937947073651533
20281475 54 18342733044244951444
20432913 95 18408323297802932576
20645477 70 18336255769901502206
20871999 31 14273451492451878159
22094290 60 14273452587489197021
22485316 2 18412821404235839492
22926399 37 9943806673495858019
23503953 91 18060411409163192818
23503958 8 17988637558003307519
235170 7 15285636564817602026
23557571 272 14996281401160358743
23559900 14 16486710116221753332
300161 21 18131061649808390408
351380 180 13182737009411166459
4175511 318 14345779553381148871
474 4 10519693506204058522
573450 72 17632291281159005447
633830 44 17894630348693661388

> <PUBCHEM_SHAPE_MULTIPOLES>
293.81
10.48
1.72
1.32
3.71
1.14
-0.26
1.56
-1.46
-0.21
0.34
-0.89
0.03
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.983

> <PUBCHEM_SHAPE_VOLUME>
180.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
