Showing structure for FDB015235 (Pipercyclobutanamide A)

131751971
  -OEChem-09042107373D

80 86  0     1  0  0  0  0  0999 V2000
    0.7048    3.4396   -1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    1.8416   -0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.7852    2.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -2.1072   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4171    0.3305    0.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4172   -1.8988    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    3.4863    0.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -3.5665   -0.4221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    1.3867   -0.4480 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8572    0.8637   -1.0764 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0950   -0.4875   -1.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2181    0.3493   -1.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1816    2.8559   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    0.8228   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -1.2704   -2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -0.3051   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    1.3993   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    0.2063    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    2.8606    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    4.8857   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -2.2992   -2.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    0.1300   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    2.9812    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213    5.0420   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    4.4317    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    1.3389    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    0.1593    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    0.7356    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -2.6481   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.4368   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -4.2651   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -3.9366    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4349    1.4875    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -4.1129    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -3.7584    1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440    0.3209   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710   -1.7374    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -4.5182    1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1889   -0.2529    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443   -2.2952    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892   -1.5260    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1903   -0.7182    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    1.1438    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    1.3563   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.1390   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    0.7394   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -0.9746   -3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -1.0932    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    1.8778   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.2439    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.8075    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    3.3792    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    5.2722   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    5.4659    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -2.8876   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    0.9589   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    2.3932    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    2.5809    2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839    6.1022   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    4.5426   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    5.0175    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    4.4798    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -0.3164    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -5.3230   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -3.9074   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -3.3449    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -4.9853    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8237    2.4041    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803    0.8513    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.7155    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -3.0707    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -2.6925    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237   -4.1082    2.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685    1.3252   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -2.3568    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -5.5970    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -4.3178    2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501   -3.2993    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0087   -0.9950    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6181   -0.3348    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 26  1  0  0  0  0
  2 33  1  0  0  0  0
  3 28  1  0  0  0  0
  3 33  1  0  0  0  0
  4 29  2  0  0  0  0
  5 39  1  0  0  0  0
  5 42  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 29  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 45  1  0  0  0  0
 12 16  1  0  0  0  0
 12 46  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 15 47  1  0  0  0  0
 16 22  2  0  0  0  0
 16 48  1  0  0  0  0
 17 26  1  0  0  0  0
 17 49  1  0  0  0  0
 18 27  2  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 29  1  0  0  0  0
 21 55  1  0  0  0  0
 22 30  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 63  1  0  0  0  0
 30 36  2  0  0  0  0
 30 37  1  0  0  0  0
 31 34  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 35  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 38  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 38  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 39  1  0  0  0  0
 36 74  1  0  0  0  0
 37 40  2  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
 40 78  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751971

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.11
11 0.12
12 0.12
13 0.58
14 -0.11
15 -0.27
16 -0.27
17 -0.15
18 -0.15
19 0.3
2 -0.36
20 0.3
21 -0.14
22 -0.18
26 0.08
27 -0.15
28 0.08
29 0.62
3 -0.36
30 0.03
31 0.3
32 0.3
33 0.56
36 -0.15
37 -0.15
39 0.08
4 -0.57
40 -0.15
41 0.08
42 0.56
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
55 0.15
56 0.15
6 -0.36
63 0.15
7 -0.66
74 0.15
75 0.15
78 0.15
8 -0.66
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
4 9 10 11 12 rings
5 2 3 26 28 33 rings
5 5 6 39 41 42 rings
6 14 17 18 26 27 28 rings
6 30 36 37 39 40 41 rings
6 7 19 20 23 24 25 rings
6 8 31 32 34 35 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
22

> <PUBCHEM_CONFORMER_ID>
07DA602300000001

> <PUBCHEM_MMFF94_ENERGY>
96.3713

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.291

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18413394241288586696
11421498 54 18410005542024724497
12977781 61 17316457532174055470
13540713 4 17986962842653769980
14028597 1 18113329804433905793
140371 6 18339093682068676573
14068700 686 18270965648051445669
14394314 77 18411983581504034315
15001296 14 18194405481484483985
15347590 135 18411699898159675409
19301679 30 18410013200542146145
21703447 108 18269556044243344079
4093350 32 17632585937064053911
469060 322 18340498823727868401
57527573 199 18339081605079758038
6004065 56 18267582593271941599
9896288 288 18339072701754770232
9961470 85 17977376132579292789

> <PUBCHEM_SHAPE_MULTIPOLES>
819.16
16.28
6.91
1.87
12.97
1.04
0.26
0.49
-6.96
1.1
-1.45
-1.98
-0.84
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1778.248

> <PUBCHEM_SHAPE_VOLUME>
445.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI