NMPC 765-cis-Jasmone (1549018)
  -OEChem-12012309193D

 28 28  0     0  0  0  0  0  0999 V2000
   -0.2818   -2.1456    0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -0.0269   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    0.8431    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    0.1805    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576   -1.4443   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.2437    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    0.6351    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    2.3153    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.0288   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    0.4784   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.6019   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -0.0189    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889    0.0680    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    0.2436   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -1.8972   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -2.0746    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -0.1112    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.5234    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    2.7072   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    2.8585    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    2.5358    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    1.8235   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.8438   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -1.2973    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -1.2112   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.5691    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223    0.6294    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -0.8233    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7  9  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
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549018

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
4
27
31
26
32
11
19
20
13
12
21
9
29
15
17
28
22
14
16
7
23
24
30
5
3
6
2
10
8
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
2 0.14
22 0.15
23 0.15
3 -0.28
4 -0.12
5 0.06
6 0.49
7 0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0017A2DA00000001

> <PUBCHEM_MMFF94_ENERGY>
4.3988

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18341889641854697848
12716758 59 18342741792898258512
12932764 1 18338252547373591276
13024252 1 11674873420726789951
13296908 3 17346607352578496076
14144814 61 18334862722944276716
14325111 11 18410578366208198564
16945 1 18340216253407155711
20201158 50 17988648510074668086
20510252 161 18273217482214430536
20645476 183 17678194873516576614
20653085 51 16877938382234480125
21524375 3 18116718400634383265
23402539 116 18342446046098735829
23463225 33 18261110725621859042
23552423 10 17901111033304674773
23559900 14 18130505224643209394
23598291 2 17967824838240013428
2748010 2 18050865320462003999
369184 2 13614254654352264455
57812782 119 18131911567943444436
6992083 37 18113625551386532580

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.98
1.89
0.84
4.99
0.03
-0.04
-0.13
0.3
-1.5
0.06
0.5
0.1
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.171

> <PUBCHEM_SHAPE_VOLUME>
145.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
