7207
  -OEChem-10171906573D

 28 28  0     0  0  0  0  0  0999 V2000
    5.2628   -0.3400    0.9900 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    0.5443   -0.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076   -1.5591    1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099    0.3537   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    1.2510   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    1.5759   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -0.0736    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.3240   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -0.9461   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    1.3907    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -1.1520   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -2.0976   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    1.1847    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -0.3691    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -0.0866    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791    1.1879   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    2.0686    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    1.6919    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    2.5215   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -0.0367    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -0.9000   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    2.4024    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -2.1427   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -2.3201   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -1.8691   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -3.0052   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    2.0253    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684   -1.7569    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7207

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 0.66
15 0.18
2 -0.36
22 0.15
23 0.15
27 0.15
28 0.5
3 -0.65
4 -0.57
6 0.28
7 0.06
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 14 anion
6 8 9 10 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001C2700000002

> <PUBCHEM_MMFF94_ENERGY>
34.2288

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18131067155835073335
12251169 10 18341890801115936286
12670543 26 9078841822606640896
14115302 16 15647345159985605617
14178342 30 18266747869876313617
14252887 29 17846222116172019044
14911166 2 8070024489020304892
14993402 34 13045945685810842840
15048467 5 12031781483698828106
15375358 24 18409167693269628055
17834072 14 18334577953912149473
17834072 8 8358257072964444688
200 152 18060127727032396885
20261772 1 18272088343902337390
20279233 1 18408608041798329573
20645477 56 10663811992793828701
20645477 70 18129940079608124591
21119208 17 12973606633738586065
212847 35 11095894734908011797
21501925 9 18335140881900442293
21637258 2 16298652907803647010
22224240 67 18060128864618442442
22854114 59 18131069329003933969
231179 274 11095885951531170820
23402539 116 18187357740493555239
23557571 272 17894906274689125549
23559900 14 18263078825375526684
25 1 9727637193537087893
26918003 58 18409445882390804353
2748010 2 17767106628658172036
3009799 131 7997970181260053994
33824 294 18413108338163683543
42 15 18333732416153088113
465052 167 18261114080154789258
474229 33 18413106173721452534
5104073 3 18198903608954267738
7471813 234 15285361712774973030
9709674 26 18340210674703593759

> <PUBCHEM_SHAPE_MULTIPOLES>
292.95
10.03
1.75
0.95
6.05
0.35
0.02
1.56
4.16
-0.03
-0.28
-0.11
0.23
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.88

> <PUBCHEM_SHAPE_VOLUME>
173.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$