13922647
  -OEChem-04262420243D

 30 29  0     1  0  0  0  0  0999 V2000
   -3.7149   -0.9829   -2.1180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -1.5784    1.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    1.6899   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    2.0644   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    1.3659    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    1.0429    0.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -0.0265   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -1.3122    0.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -0.9777    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -0.2384   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -0.5638   -0.4251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7271   -0.2748    0.4200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2784   -0.7077    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -1.4001   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.9077   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666    0.9915    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.7911    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -2.0590    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -0.3922   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    0.8378   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -0.7660   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -0.5955    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.6666   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.6514    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -2.3033   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -2.3104   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -1.1771    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020   -0.0033   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    2.6405   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    2.8684   -0.0604 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>
13922647

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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>
00D4715700000001

> <PUBCHEM_MMFF94_ENERGY>
19.6616

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411696565692392541
10062212 137 18344143691809272551
11543360 7 17774999128452719958
13081056 2 18336552628997366904
13167823 11 18273211984762111278
14415576 193 18411987940362901334
15239154 128 18341898484633405656
17834072 32 18265332794649323989
18186145 218 18040715853138064950
19026448 5 18273211997604496694
19050596 39 18413108342416173402
19433438 15 18273497861984848062
1986462 14 17418089927683613983
20279233 1 13614518550297000990
20300324 65 18272928358412388887
20645477 56 18341339890230119685
20871999 31 17489298720420195607
21652331 79 18335425646991179505
21709351 56 18342454816522142174
22079108 93 18040726878746167907
22959321 105 17274820280997317439
23402539 116 18412822465319588934
23402655 69 18201723942273894752
23557571 272 17346600815522187833
23559900 14 17631735950752471670
4175511 318 17704071764107416701
474 4 18186525431518582644
5104073 3 18410857672305592410
633830 44 18334861597351894654

> <PUBCHEM_SHAPE_MULTIPOLES>
293.81
10.61
1.78
1.24
4.15
0.49
-0.48
1.94
-1.19
-0.46
-0.1
-0.9
-0.28
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.019

> <PUBCHEM_SHAPE_VOLUME>
180.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$