NMPC 460-6,7-Dodecanedione (26257)
  -OEChem-11112300523D

 36 35  0     0  0  0  0  0  0999 V2000
   -1.3276   -2.5231    0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -2.5401    0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -0.2568   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.2526   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    1.1032   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    1.1061   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.1012   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -0.1177   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.9474    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    0.9390    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -1.4385    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.4478   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    2.2979    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238    2.2843    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.8484   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -0.8166    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -0.8399   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -0.8189    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    1.6970    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    1.6541   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    1.6945    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    1.6642   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    0.4168   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    0.4883    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.4878    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.3873   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4926    0.3830    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536    0.3753   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    0.3778   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    0.3591    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    2.8813    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654    2.8773   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9907    2.1629    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993    2.8794   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078    2.1413    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    2.8556    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26257

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
4
6
67
37
26
31
71
64
97
55
62
11
92
45
57
48
84
10
100
56
20
8
42
29
109
46
13
22
24
87
2
35
89
5
102
80
91
105
90
27
44
43
16
14
60
81
12
34
65
103
50
77
41
53
59
17
33
106
21
111
28
61
108
3
19
51
104
78
63
15
101
49
38
76
36
58
40
73
30
32
95
94
85
75
52
66
23
7
72
99
70
25
18
47
98
93
54
9
39
68
86
79
83
82
107
74
110
96
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
11 0.51
12 0.51
2 -0.57
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

> <PUBCHEM_CONFORMER_ID>
0000669100000001

> <PUBCHEM_MMFF94_ENERGY>
0.6556

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18341896346050597120
100836 57 18409451396928449684
122479 349 18333735744657965931
12390115 104 18340503247316692915
13955234 65 17973448707093837267
14123255 352 18411420635138646448
14123255 52 18410573985151457639
14123256 34 9511458956999701341
1420 369 8862944978597554060
14251732 14 16773497955146300797
14576447 43 11383842558579368028
14774955 27 18337386055022617085
15061688 2 18411421712938054390
15342168 16 18408042892647677149
15501527 16 18411141363364088209
15778101 99 18337112371243123300
17834072 32 18337391646948931412
20374829 77 9943811079741959045
20526848 3 18411141333167954865
20605781 2 18411419501283091525
20621476 66 18335425711974897260
20645477 56 18410014372630263972
212847 35 18341889676103647280
21426921 1 18124312963375260406
23272321 79 18410573998722168253
23402539 116 18272365416975133812
23402655 69 18131066017837356535
23403322 49 9871477512369481996
23590187 49 18410292518901929133
270888 7 18411135835593848809
2916195 48 18341611555058772016
293599 30 18411420617816384876
3014063 24 11602824626998432417
351380 3 9223230736731609573
449060 62 18341048519469469427
465052 167 8358247172722403857
5104073 3 18186239519745950923
5283384 27 17968084305952518837
59345606 38 18411699889559119317
59682541 35 18262529195175838169
59682541 52 17131563730294158636
6327066 14 18410290336985125276
77188 2 17473543551839317102

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
13.81
2.69
0.61
0.21
0.63
0
-15.65
-0.26
-0.02
-0.08
0
-0.03
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.44

> <PUBCHEM_SHAPE_VOLUME>
174.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
