NMPC 049-(E)-β-Famesene (10407)
  -OEChem-10062319023D

 39 38  0     0  0  0  0  0  0999 V2000
    2.5378    1.7441    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    1.8277    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.5575    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    1.2291    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    1.2548    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -0.0532   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -0.7683    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    2.5793   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -1.7922   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -0.1635   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -3.0949    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.6965   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -0.7113    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    0.2715   -1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -1.1842    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.6883    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    2.6774    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    0.6705   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    0.6104    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    2.1130   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    1.2920    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    0.7312    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -0.0637   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.9425    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.9019    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    2.5418   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    3.6319   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    2.1562   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -3.1076    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -3.2587   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -3.9286    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.0826   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -1.3007   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.6891   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -0.7420    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    0.6967   -2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692    0.2191   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -1.5699    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.2018    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  3  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10407

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
42
128
71
87
120
124
55
119
79
137
20
115
51
14
123
78
104
17
72
139
29
97
63
56
76
143
129
151
148
112
46
37
15
145
110
154
103
107
136
94
126
62
45
93
133
130
48
33
109
105
73
7
125
153
118
36
134
122
84
85
61
34
35
74
92
22
26
149
91
53
106
52
113
40
59
147
16
156
140
114
23
83
70
31
41
1
138
39
66
32
142
135
68
44
121
77
101
102
64
30
54
38
99
141
157
9
89
69
88
117
81
18
132
60
131
24
75
127
5
144
80
4
116
100
152
50
57
86
47
27
150
65
49
95
90
2
28
8
67
10
111
21
58
6
96
12
43
98
11
146
155
19
25
108
13
82

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.14
10 -0.14
11 0.14
12 0.14
13 -0.15
14 -0.3
15 -0.3
2 -0.28
22 0.15
25 0.15
3 0.14
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
5 -0.29
6 0.14
7 -0.29
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 15 hydrophobe
1 8 hydrophobe
3 9 11 12 hydrophobe
4 1 2 3 7 hydrophobe
5 4 5 6 10 13 hydrophobe

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000028A700000003

> <PUBCHEM_MMFF94_ENERGY>
16.4454

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.481

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18261662753552737061
116883 192 18192418684805150108
12596602 18 16987730171966907611
12616999 72 18041569134433075892
13533116 47 18201162148268310067
14251705 54 18409170999856681123
14251717 144 18270950319339468534
14251757 17 18187639181358382753
14350558 41 18410576227198668057
14848160 33 18410848828836294027
15375462 189 17775003517956704601
15635459 17 18335420183824323883
15757776 16 18340478998474522124
17834074 16 18262240031675196507
20291156 8 18200037213869161598
20442098 301 17703508792172769440
20645477 70 18272077310389511717
20671657 53 18335981965398518667
2255824 54 18057320806410857440
23557571 272 17385434423748758445
2871803 45 18340764858549571108
3323516 105 18260554432888936931
5352402 22 18191042264457293995
81228 2 17764586512761386553
9795274 37 17970914349370458563

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.43
2.93
1.45
6.31
0.68
-0.39
2.69
0.07
-2.92
-0.11
0.79
0.15
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.297

> <PUBCHEM_SHAPE_VOLUME>
191.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
