NMPC 606-a-Terpinyl acetate (111037)
  -OEChem-12012306263D

 34 34  0     1  0  0  0  0  0999 V2000
    1.5189   -0.5650   -0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    0.1921    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.6899    0.2095 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0301    0.7292    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    0.4024   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.3583    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765    0.4171   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -0.2962   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -0.6542    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    1.0874    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    1.7171   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -0.5815   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770   -0.6891   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -2.0911   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    1.6745    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -0.5780   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    1.1403   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    0.0022    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -1.3084    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -0.0385   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296    1.4560   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -1.1852    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    1.4546    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.8945    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    0.2280    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.2898   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    2.0656   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    2.6282   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    0.3515   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -1.0850    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -1.2264   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -2.3206   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -2.7914    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -2.1856   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111037

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
13 0.66
14 0.06
2 -0.57
22 0.15
4 0.28
6 0.14
7 0.14
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001B1BD00000001

> <PUBCHEM_MMFF94_ENERGY>
29.4448

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16200429204276810571
10465860 71 17095534967207469726
11769659 78 18201999889258547246
12251169 10 15195561303762513570
12932764 1 17632574993766477257
13296908 3 18337952286109415494
13538477 17 16271639117625459309
13571099 22 18411983563627553379
13581323 91 15051733079626278299
13705890 14 18260548901086870038
14144814 61 16702024170773516016
14344429 50 17131836507703572792
14350558 41 18342742918216561350
15219456 202 17968663850883831836
15375462 189 17632571648023714582
15477762 27 18409450297374409670
16945 1 18337690683988535856
1813 80 17773616948496048668
18186145 218 17530955909008973293
200 152 18344144782556781923
20201158 50 18259706696201350842
20233049 118 16588014710725617972
20279233 1 18186241740380958442
20281407 28 18412548695287288998
20361792 2 17917990547025686836
20388701 513 14692299395733047499
20523700 14 15357695310027396259
20559304 39 16056887947963843208
20645477 70 18408041835975212023
20671657 53 18262808367390727062
20871999 31 17604441695151570254
21119208 17 14706926233108427370
21501925 9 15626506103298560297
22445834 79 17346881130514980199
22485316 2 18343862221190865231
2255824 54 17703504519044475888
22802520 49 17604161409843825089
228727 97 15502378893806354821
231179 274 8718831976760148810
23402539 116 17095510795226388862
23526113 38 18187368709797903106
23557571 272 16879652584948984520
23559900 14 17312824888349191888
2748010 2 16807306936419001409
3286 77 18202561795972518683
474 4 17272554290844094448
4990 188 17894347791749240971
528886 8 13334740141339335344
633830 44 17894622678572998687
7364860 26 18116156756002854244
77492 1 16917067780247084649
90316 7 15841272541036320347

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.79
1.46
1.28
2.82
0.23
0.21
2.71
-0.78
-1.47
-0.22
0.18
-0.23
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.299

> <PUBCHEM_SHAPE_VOLUME>
162.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
