5455
  -OEChem-05042401523D

 24 23  0     0  0  0  0  0  0999 V2000
   -0.5071    0.9486    1.1443 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    1.0768   -0.6826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -1.6303    1.6783 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -1.7689   -1.0998 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    0.1903   -0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    0.1259   -0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.7492   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.5958   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -0.8409    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    1.4760    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -0.1963    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -0.2279   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -1.7699   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   -0.4538   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -0.7109   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    2.2660    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    1.7172   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    1.8669   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -1.8735   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -0.7752    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.5744   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    1.6307    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.5692    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    2.2514   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5455

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.3
11 0.58
12 0.58
2 -0.14
3 -0.38
4 -0.38
5 -0.66
6 -0.66
7 0.3
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000154F00000001

> <PUBCHEM_MMFF94_ENERGY>
33.3885

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 18113899347193507906
12500047 106 17894630331677361690
12716758 59 17967253108962027801
13296908 3 17967823777077044992
13380536 127 14117242702324319047
14251717 144 18130782369533341118
15207287 21 18334569135785439887
15775835 57 17275112708156392079
15852999 172 18333452014913147571
17834072 14 18335698368613031112
18175812 5 18334579049033961940
18511873 20 16153423939379932638
18534176 82 18041283261367591115
200 152 17775278331338860148
20201158 50 18412266099208089015
20211469 26 18413108334084565202
20645476 183 14129066906457114017
20711983 171 12829487030515373679
207724 885 12468353570043343452
21061003 4 17987256575477302921
22169311 21 18113899398717129098
23236772 104 16056611975156840883
23402539 116 18186512212010003621
23557571 272 17751085910395289065
23559900 14 17894630353769292120
305870 269 17169824475734860113
3248919 1 18113626702347759205
57812782 119 18407759240043276424
75552 356 18041003942200588882
81228 2 18120952610948630088

> <PUBCHEM_SHAPE_MULTIPOLES>
252.39
6.51
1.89
1.4
2.25
0.17
-0.28
-0.03
0.52
-0.1
-0.03
-0.82
0.47
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.508

> <PUBCHEM_SHAPE_VOLUME>
174.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$