NMPC 1378-Patchouli alcohol (10955174)
  -OEChem-12162307223D

 42 44  0     1  0  0  0  0  0999 V2000
    1.3839   -0.2515    2.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    1.0413    0.6306 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5232   -0.3723    0.9047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1942    0.8186   -0.4848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3945   -0.7997   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    0.1604   -1.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5019    0.2395   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    2.0461    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    1.5926   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -0.0748    0.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5874   -1.3765    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -1.4466    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.6889    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -2.2721   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.7736   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -0.2202   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    1.7955   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -0.1892   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    0.8972   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -0.7376   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    2.1573    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    3.0450   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    2.2684   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.6721   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159    0.4146    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -1.1090    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -2.3827    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -2.0990   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -1.9415    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    1.9563    2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    2.6103    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.0392    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012   -2.4512   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -2.5543   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -2.9739    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360   -1.5581    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -0.9349   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    0.1778    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -1.1400    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    0.7630   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -0.7635   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -0.7677   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10955174

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
39 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 5 14 15 hydrophobe
6 2 3 4 10 11 12 rings
8 2 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00A729A600000001

> <PUBCHEM_MMFF94_ENERGY>
80.1

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.685

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16972246462044038163
10863032 1 17823418373528699670
10948715 1 17606116435833465132
12423570 1 10714046600059941921
13024252 1 15799954998793703502
13380536 237 17825682306677704534
141345 1 17337851073486435905
144361 1 17895207652380241702
14817 1 15673329922295057337
15557651 10 16753171205567104832
16945 1 18187940468465458678
19010151 120 18041274353610661370
20511035 2 17900797629752108307
22344851 262 17836119717383984442
22344851 341 17823416183169199426
23419403 2 18044960088280196080
23559900 14 17603591816520450438
241688 4 17832148216638298642
2748010 2 17605003691648709687
5084963 1 17389411473017151406
5337951 7 18411702123063289615
54276843 12 18270955752420227005
68250623 7 17557146095003081882

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.22
2.01
1.81
1.47
0.05
-0.29
-0.82
0.87
-0.53
-0.22
-0.01
0.29
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.946

> <PUBCHEM_SHAPE_VOLUME>
179.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
