NMPC 041-(E)-Citral (alpha citral) (cis-citral) (638011)
  -OEChem-10062318583D

 27 26  0     0  0  0  0  0  0999 V2000
   -3.9102   -1.3533    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    1.8055    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    1.6169    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.8320   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.2455    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.6400    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.9377   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -0.0609    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.9720    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.4332   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -0.9782   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    2.8297    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.7117    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    1.8708   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    2.3458    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -0.0304    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    0.6847   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    0.2947   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.9688   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -2.0815    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -2.7858    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -2.0935    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -0.5197   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.5393   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -1.1975   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -0.0994    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.2870   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638011

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
42
26
33
22
14
16
35
6
32
34
23
3
41
20
15
8
38
49
7
5
48
44
17
2
19
25
40
18
46
13
31
10
9
27
4
45
12
11
36
47
24
29
37
28
43
30
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 0.5
16 0.15
2 0.14
26 0.15
27 0.06
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BC3B00000001

> <PUBCHEM_MMFF94_ENERGY>
13.2141

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.317

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16298395647140465504
14115302 16 18046345223807376684
14252887 29 17917438665213562858
15276787 5 13182747987563794326
18186145 218 13840268069908732045
18522851 12 18194705703460944994
18522851 268 17531806844687676022
19766037 51 18337122231849919783
20201158 50 18335415815626072170
20281407 28 18334858324855444251
20645477 70 18200308961235525063
20711978 78 18057872726851040289
20711983 138 18200022928728703617
20820808 20 11891599257078783405
20871998 22 18202569470862922288
23500284 5 18269556052690821707
23557571 272 17458888405875221964
528862 383 18057882639619592308
58734985 102 17313950860537541829
59915604 170 15575009406490709748
81228 2 17413303564690091040
94968 8 18337677519650367307

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.42
1.93
1.21
1.77
0.02
0.51
-4.01
0.13
-0.12
-0.4
-0.38
0.17
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.401

> <PUBCHEM_SHAPE_VOLUME>
138.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
