7170
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.5083   -0.2486    0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.1683   -1.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    1.7882   -0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    1.3070    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.1143   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    0.3702   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    0.1710    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -0.1687   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.0207    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -0.9320    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578   -0.0686    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.4081   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -0.3581    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -2.4189    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.3067   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    1.3844    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    0.3443    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -0.2059   -2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -0.5865   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -0.7245    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -0.0405    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276   -0.6329   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514   -0.5468    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -2.9748   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -2.7837    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -2.6334   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7170

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.28
11 -0.15
12 -0.15
13 -0.15
17 0.15
18 0.15
2 -0.57
21 0.15
22 0.15
23 0.15
3 -0.57
4 0.12
5 0.09
6 0.42
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 anion
6 5 7 8 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00001C020000002F

>  <PUBCHEM_MMFF94_ENERGY>
34.1051

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 15575004943982791710
10751810 167 14490194899309110571
11132069 177 14836123273604945777
12251169 10 17703789206387555534
12932764 1 18059852900011114353
13296908 3 17385722508352940273
13533116 47 18341613741788041011
14144814 61 17561367313431557385
14252887 29 17894916256129531672
15375358 24 17023175080396721769
15669948 3 16629957866774202717
17846911 113 15267344011646441403
1813 80 18129112121825406382
19026448 4 17967808371066465757
19107657 162 17675927620394398139
20279233 1 17240757415005729680
20645477 70 18261943102889215998
20671657 53 17749671788228915684
20715346 28 17531243997575858685
20871999 31 15502383300532503611
2255824 54 18270964652199320524
23048698 100 18273214226597408873
23463225 33 17989488506766819732
23557571 272 16588014706784137548
23559900 14 16515395249530159866
4072396 5 16917065521743016543
449060 50 17896041112364803900
474 4 17769642428457568720
573450 72 17275101717667430091
581208 293 18335695083326994722
7364860 26 16227191385789742853
77492 1 17846778537442918689
90316 7 17489309646548173209

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
7.6
1.53
1.27
0.51
0.38
0.07
2.47
-1.09
2.49
-0.08
-1.01
0.07
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
553.487

>  <PUBCHEM_SHAPE_VOLUME>
156.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
