NMPC 075-(Z)-β-Ocimene (5320250)
  -OEChem-10072302073D

 26 25  0     0  0  0  0  0  0999 V2000
   -0.3865   -0.9827   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    0.0933    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233   -0.9041   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -1.2959   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -0.4411    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    0.1076    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    1.3272   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -0.8679    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.9875   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.9760    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -0.1195   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -1.8173   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -1.7805    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -2.3547   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    0.1624    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    0.9697    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -0.7960    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.6778   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    1.1763   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    2.1302   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -1.9545    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -0.4141    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -0.5899    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.3151   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    3.0045   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    1.8040    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320250

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
10
23
15
5
24
18
13
8
16
22
12
17
20
6
11
4
25
19
7
14
9
2
21
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.3
13 0.15
14 0.15
2 -0.28
24 0.15
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.14
6 0.14
7 0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 8 hydrophobe
3 2 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00512E3A00000001

> <PUBCHEM_MMFF94_ENERGY>
14.9823

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 17775297053317509961
10857977 72 17458638821515460719
12162725 195 18342736312751934851
12251169 10 18408321081542025778
124424 183 17896868868431596198
12696612 119 18334298686005518124
12932764 1 18260551125484485383
15775835 57 18270969066792776072
19973954 147 18338801104748971133
21028194 46 18202279208288282351
22169311 14 17749390321736566873
230 275 17988363680533255246
23557571 272 14045730560822474163
3248919 1 17775283867704796015
449060 23 13262680266663405866

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.61
1.72
0.98
1.42
0.64
-0.05
1.13
-1.88
-1.01
0.18
0.43
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.49

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
