NMPC 1647-β-citronellol (Citronellol) (8842)
  -OEChem-12162313023D

 31 30  0     1  0  0  0  0  0999 V2000
   -3.9704    1.6126   -0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -0.7723    0.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0420   -1.3910   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    0.1125   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -0.3887   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -1.9026    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    0.8095    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    0.5779   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    0.5008    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    1.5084    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -0.6672   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -0.1547    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.0559   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -2.0275    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -0.4824   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    0.8906   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.9396   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.1817   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -2.5074    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -2.5659    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -1.5109    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990    1.4505    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    0.0926    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    1.4432   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    2.2827   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    2.3466    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    1.9142    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    1.0465    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -1.0521    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -1.5151   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588   -0.3479   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
8842

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 0.14
24 0.15
25 0.4
5 0.14
7 0.28
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 6 hydrophobe
3 9 10 11 hydrophobe
5 2 3 4 5 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000228A00000001

> <PUBCHEM_MMFF94_ENERGY>
11.3569

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 8934461612893218723
12006461 19 11242267242094798497
122479 349 18411980277835400461
124424 183 18343587317709172766
12500047 106 18335422378652728170
12507560 40 18339927120878276706
12897270 3 9582978851470740978
12932764 1 17987247805486380526
13571099 52 18343302561108383919
13922767 16 18202281369010065252
14252887 29 8574414448719554869
14325111 11 18272651281134003750
17834069 15 18259987050355042990
18186145 218 17203058464382703238
18511873 20 17822293470165039336
18522851 12 15285357336371979682
20281407 28 8574710204467636757
20653085 51 17917713512886846367
20715346 28 18270691977389007910
20871998 22 8862932884153985575
21524375 3 18338235960315045023
22096605 113 17489584567172362476
22169311 14 18408039615640358026
22485316 2 11458425747425670753
228727 97 14189580727925642479
23402539 116 18335976584490740887
23500284 214 18412832382409644625
23532345 11 17968940923540033514
305870 269 17897162429826033987
3086196 2 17898008181642909667
3248919 1 17968652860473861270
528716 315 12607413212408078795
83771 10 11169917181931334221

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.82
1.73
1.08
0.56
0.07
-0.04
-3.23
-0.99
-0.82
-0.37
0.07
0.14
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.541

> <PUBCHEM_SHAPE_VOLUME>
141.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
