NMPC 1459-Safranal (61041)
  -OEChem-12162310553D

 25 25  0     0  0  0  0  0  0999 V2000
   -2.4522   -1.2613   -0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722    0.9630    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    1.8515    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -0.5318    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    1.2786   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    1.3649    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -0.9877    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    1.2761    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -0.0397   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -1.4895    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.4241    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    2.0119    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    2.8456   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    0.7129   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    2.3417   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    1.0452   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    1.0092    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    2.4563    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    0.9814    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    1.9476   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -0.4224   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -2.4426    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -3.1408   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -2.6543    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -2.6150   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 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>
61041

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.5
11 0.14
2 0.14
20 0.15
21 0.15
22 0.06
3 0.14
4 -0.12
7 -0.14
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 2 3 4 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000EE7100000002

> <PUBCHEM_MMFF94_ENERGY>
28.3096

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13660089561751106173
13024252 1 13773047098693659122
14614273 12 18261385663515777788
16945 1 18268436900156365339
193761 8 18339362959422253010
21040471 1 18195532497634709752
23552423 10 18335992999269871702
241688 4 18334576832451120104
2748010 2 18339359665277516374
5084963 1 18114174298093770884
5255222 1 18336832978903694460
53812653 11 17693393147927023455
66348 1 18265617778176062826

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.75
2.45
0.91
0.32
0.5
0.2
0.49
-0.07
0.2
-0.12
-0.43
-0.27
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.917

> <PUBCHEM_SHAPE_VOLUME>
128.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
