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21350391
  -OEChem-10201913273D

25 25  0     1  0  0  0  0  0999 V2000
    2.4731   -0.1810   -0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -2.5271    1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    1.5523    0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    0.0604   -0.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -0.6875   -0.3529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2605   -0.0754   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    0.2456    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -0.3934   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    0.8145    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -2.0079    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    0.1787   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.3865    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7946    1.0686   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    0.5658   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -0.9365   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    1.2705   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    0.2442    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -1.0870   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    1.0711    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -2.5065    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.0695   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.0761    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    1.5130    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    0.4915   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -0.7600   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 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
M  END
> <PUBCHEM_COMPOUND_CID>
21350391

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.45
11 -0.15
12 -0.15
13 -0.15
14 0.78
18 0.15
19 0.15
2 -0.57
20 0.06
21 0.15
22 0.15
23 0.15
24 0.37
25 0.37
3 -0.57
4 -0.8
5 0.2
6 -0.14
7 0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0145C7F700000001

> <PUBCHEM_MMFF94_ENERGY>
29.534

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18411706482228644499
11543360 7 16845282886683862836
12119455 92 17530674399155442591
12251169 10 12540700318591330748
12346645 44 18339359673888316069
13380535 76 18411702080135163958
14445660 50 12468356838771925356
15309172 13 17967533462746435071
15775835 57 18342739572532126045
170605 34 18270965639619675623
18186145 218 18411696578223782276
200 152 13470691429935699364
201361 129 18195249910335075737
20281407 28 8935006970808275404
20281475 54 7853573513395665928
20300324 65 17561079228537179469
204376 136 18113623386606658627
20653085 51 17918001576401333242
20671657 53 14477243769072859954
21119208 17 17203608172772869468
21499 59 18335136475395754959
21524375 3 18411981338723880198
22079108 93 18411145753311061073
22485316 2 8070032159689574844
23236772 104 18272650121909571689
23402539 116 18201714042416683580
23419403 2 17198542924889266627
23500284 214 18409452517946387240
23559900 14 18343300392999199288
25 1 18412263895995270214
305870 269 18189335671490777291
4028521 119 18272647926670093757
474 4 18410297999206553732
633830 44 18341615880059015364
81228 2 17754178900776038050
9981440 41 17195700695937211672

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
7.4
1.76
1.04
6.1
0.94
0.01
-3.68
1.5
-0.07
-0.78
-0.54
0.14
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.34

> <PUBCHEM_SHAPE_VOLUME>
151.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa97095dc>