67452008
  -OEChem-04252403393D

 34 34  0     1  0  0  0  0  0999 V2000
   -0.9668   -0.6265    1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861    2.1690   -0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -2.1896   -0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -0.6136   -1.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    0.6170   -0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -0.0308    0.5663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5080    1.3365    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    0.0816    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -0.9490   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.8547    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    0.1257    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -2.0682    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -0.1071    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -2.3011   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -1.3205   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    3.4247   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    0.9152    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    2.3913    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    1.8513    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    1.2412   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -0.8795    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    0.4129    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    0.7848    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    1.0491    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077   -2.8580    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -1.5191   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -3.2486   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    4.0235   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    3.2888   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    3.9578   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -2.7619   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    2.7114    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    2.5695   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    2.9767   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67452008

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 0.28
17 0.42
18 0.06
2 -0.56
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
31 0.5
4 -0.57
5 -0.57
6 0.34
7 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 9 anion
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04053C6800000001

> <PUBCHEM_MMFF94_ENERGY>
66.7383

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.587

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337103561737769781
10608611 8 18264212421874404152
10922523 26 18266750086173909596
11615756 56 18335420218410772316
11715629 250 18411423873459409672
12173636 292 18262803956512275999
12403259 226 18270115859187085544
12403260 363 18337659919443723704
12403814 3 18411987957626984971
13214271 11 18335148626232749579
13464514 151 18119530938566581304
14614273 12 18341896290057799347
14648413 74 18121500154800866186
15775835 57 18131360712570553234
16945 1 18409727335433956995
17134986 127 17759793754798656885
18186145 218 18130797745917206646
18981168 100 16807292393485624933
20344682 6 18269546311731582127
21501502 16 18339354167650825194
21524375 3 18270401723741932298
22802520 49 18120383059518925544
23114952 82 18129404647447072990
23227448 37 18411138022159178285
23402539 116 18335695104580505802
23557571 272 17968383445559745243
23559900 14 17914333477680724494
2748010 2 18193846941855885448
5902787 121 10159697963447780868
7832392 63 18194961838241326932

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
6.34
3.04
1.12
3.44
1.79
-0.03
2.31
-0.13
-0.75
-0.91
-0.86
-0.12
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.426

> <PUBCHEM_SHAPE_VOLUME>
195.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$