NMPC 903-cuminaldehyde (326)
  -OEChem-12012312533D

 23 23  0     0  0  0  0  0  0999 V2000
   -3.8343   -0.8359    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.2250   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    0.2184    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.4351   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -0.4324    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.4236   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -0.9923    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.4181   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.9979    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    0.2073   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651    0.2011    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    1.2664   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307   -1.5046   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -0.3286   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.0353   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    0.0400    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -0.3262    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -1.5019    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005    2.3757   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -1.9425    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    2.3653   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -1.9531    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.1849    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
326

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.09
11 0.42
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.06
3 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 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>
0000014600000001

> <PUBCHEM_MMFF94_ENERGY>
25.6077

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260827111434820184
10219947 1 17989490735902234733
10857977 72 18342167864960936369
11206711 2 18334856078582657389
11543360 7 15647341895837041987
12032990 46 18341058479446050295
12932764 1 17967249810231939348
14325111 11 18410856546802516353
14993402 34 17821737142966818798
15310529 11 16732700545278182804
16945 1 18410575071830989509
19026448 4 16486975081206605313
19026448 5 16443345360304825861
193761 8 17689997830292832325
20645476 183 17531260499067433534
21293036 1 18334584563471283324
23380061 330 18343294890497298647
23402539 116 18271511044452266934
23402655 69 18195508317881807749
23463225 33 18188203204674047114
23552423 10 17898574434309844484
2748010 2 18121500425489242295
369184 2 18335128783198953160
5084963 1 18130796620303459208
7364860 26 18128259089317141136
8030462 33 17749117660191119852

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.6
1.27
0.9
1.12
0.26
0
-1.27
0
0.34
0
-0.94
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.901

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
