NMPC 593-ar-curcumene (92139)
  -OEChem-12012304143D

 37 37  0     1  0  0  0  0  0999 V2000
    0.1974    1.9666    0.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2506    1.4651   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.8572    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    0.5254    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    3.0166   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    0.6659    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.0688   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.1391    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -0.3531    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -0.9503   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -1.1611    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.9010    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -2.2512    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689   -1.2319   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -1.8562   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    2.4769    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    0.9708   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    2.3408   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.3653    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    1.0284    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    2.6194   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    3.8752   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    3.3880   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.2878    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    0.2166   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    0.8076    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.5089    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -1.5749   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -3.1796    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -2.4283   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -1.9928    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -1.2054   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -0.5185    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802   -2.2305    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -1.9602   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -2.8442   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -1.5498   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92139

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.15
11 -0.14
12 -0.28
13 0.14
14 0.14
15 0.14
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.14
4 0.14
6 -0.15
7 -0.15
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
3 12 14 15 hydrophobe
4 1 2 4 8 hydrophobe
6 3 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000167EB00000003

> <PUBCHEM_MMFF94_ENERGY>
29.8488

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410294683433473515
11046707 91 18339645525341944226
12006461 19 18343303639066216250
122479 349 9511162058821142024
12346177 29 18342173311676020665
12363563 72 18334018276344129659
12553582 1 18263380156128445507
12633257 1 17489317317190724891
12707595 3 17967821578006381785
14251731 5 18340771438039003034
14251764 38 10157773796741355859
14252887 29 18410571820546138680
14350558 41 18130511932828419849
15163728 17 10518547892867255290
15342168 16 10592043561908688011
15775835 57 8358264739328216931
15848700 24 18408881836814410659
17834072 14 18341036467912744717
17834072 32 9294985982420657822
1798214 55 9799691502199152699
20281475 54 18340493270213276232
20291156 8 18409729547500227067
20361792 2 18187370921569091921
20621476 91 18265874927122985706
20645477 70 18189051078937521947
20671657 53 18334296478777443045
20871998 22 18410008840507093656
20871999 31 18041000587794454525
21501925 9 18271804657328426225
21713013 43 15864938519791551859
21756936 100 15193287630318661720
2255824 54 18191312778118223989
22646028 28 18411139151719733283
23402539 116 17605001317032818498
23402655 69 12901547927146074219
23598291 2 18335717039332213233
251288 83 18130502011316705698
276578 36 11383835956734559940
3009799 131 11963664475326987184
31174 14 17988632013226733696
3286 77 17846776287011918418
5207 123 18411132520590655511
568465 68 17059486323461096258
6333272 397 10015579519554592895
7364860 26 18267870677427984024
76465 3 18336824178705784698
7808743 9 9871165255431194002
81539 233 17753618141414414156
8988823 20 17060047212289106137

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
8.09
2.6
1.15
6.6
1.09
-0.02
-7.15
-0.65
-0.77
0.79
-0.47
0.15
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.962

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
