NMPC 1570-Tridecanoic acid (12530)
  -OEChem-12162311403D

 41 40  0     0  0  0  0  0  0999 V2000
   -7.6096    0.6217    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5996   -1.4141    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -0.3559   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    0.4859   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    0.5279   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.3973   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -0.2650   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.4453   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    0.6200   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742   -0.3908   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -0.2276    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812    0.3992    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    0.6255    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   -0.4802    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283   -0.1946    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.9527   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -1.0582    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    1.1739   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    1.0988    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    1.2242   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    1.1385    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -0.9973   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876   -1.0968    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.8909   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -0.9467    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    1.1363   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.0619    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    1.2759    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    1.2645   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -1.0921    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -1.0040   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -0.8644    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -0.9043   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    1.0317    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5639    1.0721   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    1.2477   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    1.2789    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8018   -1.1032   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878   -1.1384    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6214    0.1366    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4483    0.1145    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 41  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12530

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
31
34
27
32
47
28
58
24
7
36
5
14
33
49
35
50
60
21
3
20
52
43
13
11
15
12
2
59
41
16
40
56
9
39
23
29
4
6
8
22
26
57
37
55
18
10
19
54
25
44
38
30
17
42
53
51
45
48
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
13 0.06
15 0.66
2 -0.57
41 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 15 anion

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000030F200000001

> <PUBCHEM_MMFF94_ENERGY>
-1.0064

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18272655654059655297
12091667 2 17458063760070853765
13533116 47 16950833731350483800
13885169 127 18409730629768727457
13964095 4 8070029965003270071
14123256 10 18410575080378661128
14251764 18 18113334202617254618
14251764 46 18411136930815179919
14729087 3 9727639392945335331
17834076 25 18410575088973902972
18006028 8 14996282522262789782
21315763 28 18407759236023018404
22224240 67 18114179753045238890
23035841 295 18261110781182003923
23521765 1 18341894091256096212
246663 6 17894915122600809842
33532 11 18260827060797753922
33684 2 18410573976566791304
42788 4 18410575089258876021
59682541 35 18343299306034772722
8209 1 18335139791527108836

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
27.02
0.89
0.61
10.23
0.09
0
2.41
-1.76
-0.62
0
0.1
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.324

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
