9369
  -OEChem-04192419193D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.1860    2.8474   -0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    0.2627    1.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    3.6783    0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    0.3405   -0.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -0.8467    1.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -2.4018   -0.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -2.4959   -0.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    1.2752    0.1550 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7792    1.0614   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -0.3353   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -0.0912    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -1.0680   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    2.7118   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -1.2771   -1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -1.5519    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.1094    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    1.1291    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    1.2664   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    1.7771   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.0485   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -0.5680   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -1.9188   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -0.3985    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -0.7034    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -2.0411    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -1.2302   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -2.7585    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249   -2.0401   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455   -2.7694   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    3.7886   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9369

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 -0.33
11 0.57
12 0.06
13 0.66
14 0.08
15 0.27
16 0.04
2 -0.57
20 0.37
23 0.27
26 0.15
27 0.15
28 0.36
29 0.36
3 -0.57
30 0.5
4 -0.73
5 0.03
6 -0.57
7 -0.99
8 0.36
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 7 cation
1 7 donor
3 1 3 13 anion
3 5 6 16 cation
5 5 6 10 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000249900000001

> <PUBCHEM_MMFF94_ENERGY>
14.0639

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18337122184652960306
13083527 12 18262501685451572224
16752209 62 17828197701604006985
20291156 8 18412549812031929695
20361792 2 18411702084213652071
20524608 308 17762899870704171176
20645477 70 18122339353368170447
20671657 53 18409726296584660195
20871998 22 18411698802737117184
21452121 199 18334848420771694608
21665056 4 17402331469130503918
2255824 54 17978795936680988621
23184049 29 18337387128595460472
23419403 2 17392430672145004236
23526113 38 17603863468104991393
23530152 11 17329151784721686444
23557571 272 18197479758686988432
23559900 14 17549255931898648262
23598291 2 18127152937785430969
23728640 28 17543622037551900154
257057 1 18410007723815375777
3060560 45 17832707150834618084
6025842 7 17906729559883385415
6338986 31 18410006624319435819
7364860 26 18124879224742711361
81228 2 18193834842922852976

> <PUBCHEM_SHAPE_MULTIPOLES>
291.74
6.16
3.75
1
4.47
2.93
-0.12
-7.5
0.32
0.02
0.18
-0.17
-0.18
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.195

> <PUBCHEM_SHAPE_VOLUME>
170.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$