NMPC 1558-trans-sabinyl acetate (6430313)
  -OEChem-12162311363D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.9427   -0.2905    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.3885   -1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    0.2878    0.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1947   -1.1718    0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1720   -0.1312    1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.6361   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    0.8752   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.7006   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -0.5669   -0.6584 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8826    2.1703    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -0.1200   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -2.9901   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    0.7180   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141    0.8952    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -1.8391    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.0445    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   -0.0568    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    0.7660   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    1.5819   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    1.1293   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -0.8094   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    1.9846    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    2.6334   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    2.8926    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -0.4426    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.3523   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -1.0001   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -3.2838   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -3.7746    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    1.1586    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926   -0.0237    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991    1.7059    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  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 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6430313

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
3
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
12 -0.3
13 0.66
14 0.06
15 0.1
16 0.1
17 0.1
2 -0.57
28 0.15
29 0.15
3 -0.19
4 -0.06
5 -0.2
6 0.09
7 0.09
8 -0.18
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00621E6900000001

> <PUBCHEM_MMFF94_ENERGY>
35.1344

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339081484282382511
10465860 228 18055083055788138089
10922049 32 18336839631623413162
12491281 212 18264492965175455912
13380535 21 18335989748080024246
13705890 14 13254784750788959216
14648413 74 17830169113188922933
15219456 202 18043253440165017639
15309172 13 18408886226576870821
15490181 7 18261942025036923998
15775835 57 18411140246783367433
16945 1 18267580213084235558
1741750 31 18199748205741301648
18186145 218 18272374169955095452
18511873 20 18060138713300017142
19837323 101 18197498639126058774
201361 129 18056492655364465553
20510252 161 18053099807072848859
20645477 56 18267869561205673584
20653085 51 18264779916277654048
21501502 16 18194115455270110700
21524375 3 18410009952993138123
21930827 45 18128807728233342866
22094290 62 18409727374536815072
23402539 116 17846495911668440172
23419403 2 16961323007702372314
25 1 18272657822363888252
2748010 2 18334012774369704327
276578 36 18342461404537698251
430814 3 18411979165380705691
528886 8 18410571773581027250
7364860 26 18123191208032308407
81228 2 17905881831617123875

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.4
2.26
1.04
1.35
1.36
0.19
-3.51
0.46
-0.03
-0.11
0.24
-0.16
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.146

> <PUBCHEM_SHAPE_VOLUME>
162.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
