NMPC 1568-Tridecanal (25311)
  -OEChem-12162311403D

 40 39  0     0  0  0  0  0  0999 V2000
    7.1409    1.2539   -0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381    0.2492   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -0.5188   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -0.6052   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    0.3896   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    0.2188   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851   -0.4289   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -0.6789    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167    0.4757    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436    0.1458    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9087   -0.3396    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7756   -0.7496    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1351    0.5534    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    0.0346    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    0.8579   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    0.9544    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -1.1539    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -1.1909   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -1.2882   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -1.2303    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    1.0643   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    1.0151    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704    0.8007   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    0.9347    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -1.1226    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.0351   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -1.2758    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -1.3814   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    1.1853   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.0651    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    0.8375    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    0.7627   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241   -1.0635    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536   -0.9102   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -1.4462   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -1.3352    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1669    1.2704   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1372    1.1128    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0474   -0.0500    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815   -0.5756    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  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 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25311

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
33
25
3
37
49
30
19
2
47
17
43
40
52
20
41
44
27
32
7
53
11
22
14
54
16
36
31
55
12
4
13
38
39
9
28
21
56
10
18
8
15
23
34
42
29
26
24
50
5
6
48
35
45
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
12 0.06
14 0.45
40 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000062DF00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.6354

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18273494572836328247
11315181 36 18202005439374126371
11638347 137 16588017997172009568
12091667 2 18202282503467000335
13533116 47 18337946788483296450
14123256 10 18411136930820480665
14251764 18 18413671305360024193
14251764 46 18410293609691669003
14729087 3 17895188875558943893
155225 1 18340206389075954976
15716309 27 18412260631699078935
17834076 25 12679461984488280599
18006028 8 18273494568146118385
20281389 69 18259983764726303580
20621476 8 18334857190715280318
20735858 18 15068340111768282410
20767249 213 18343302574130442070
21130983 4 18413672417861996864
22224240 67 17530964695821198507
23035841 295 11818995184191971177
23402539 116 18202558493169165623
23521765 1 18341894086866183367
246663 6 10375870788294992213
33684 2 18413107251357323658
42788 4 18410855455838475751
4463277 17 18410292510581136780
59567204 34 18270399379355206617
59682541 35 18260832630995147529
8209 1 18411138034621787990

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
24.91
0.89
0.61
5.68
0.05
0
4.02
-1.08
-0.55
0
0.04
-0.01
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.977

> <PUBCHEM_SHAPE_VOLUME>
182.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
