NMPC 1604-Z-Ocimenone (6428432)
  -OEChem-12162311523D

 25 24  0     0  0  0  0  0  0999 V2000
    0.2677    1.2005    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -0.0840   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.6629   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -0.5872    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    0.0114    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -0.9061   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    1.3570    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -0.9118    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -1.5500    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    0.8049   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010    1.3282   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -1.7204   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905   -0.8750    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -1.9575   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -0.5132   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    1.6949   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    2.0353   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    1.4785    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -1.9540    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -1.2559    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -2.5622    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -1.6041   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    1.5181   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    2.3732   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    0.7532   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  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  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428432

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
14
16
8
18
15
2
13
7
12
11
3
4
19
5
6
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.3
12 0.15
19 0.15
2 -0.28
23 0.15
24 0.15
25 0.15
3 -0.14
4 -0.14
5 0.54
6 0.14
7 0.14
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 9 hydrophobe
3 2 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0062171000000001

> <PUBCHEM_MMFF94_ENERGY>
29.7374

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410289250368779656
12032990 46 18342183288283610586
12251169 10 8862648114699910573
12932764 1 17530956960732453248
13296908 3 18343866632069459162
14325111 11 18409166631858817890
15219456 202 18342173401332055856
15775835 57 17895473626988792661
18186145 218 18187079542455526740
190213 19 17917712396437968298
1986462 14 18335141985722842207
20201158 50 18272653398574148678
20645477 56 18334857208185299621
20645477 70 17988926643630347174
20653085 51 18113626689452405097
20711985 327 14549014377728083170
23402539 116 18334007281655106862
23557571 272 18410865385892658701
23559900 14 18341609279533090250
3248919 1 17203619167989243826
6333449 129 18408882932358040853
93112 12 18411419496871858942

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.28
1.55
0.72
1.77
0.14
-0.02
0.1
-1.41
-0.69
-0.01
0.02
0.03
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.212

> <PUBCHEM_SHAPE_VOLUME>
135.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
