NMPC 659-Beta-caryophyllene epoxide (Caryophyllene oxide) (1742210)
  -OEChem-12012307113D

 40 42  0     1  0  0  0  0  0999 V2000
    3.0679   -1.2540   -0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.5164   -0.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5504   -0.2637   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    0.8492    0.5148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2333    1.2422   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -1.1145    0.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5968   -1.7867    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -0.3874   -1.0206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8295   -2.2391    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    1.7997    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438    1.0796   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.6364   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -0.7906    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    1.8361   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.5143    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    2.6964    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.5080   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    0.7091    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    1.8506    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    1.7315   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -2.6162    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -1.6544    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.7188   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -3.0500    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -2.6666   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    1.3521   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    1.4041   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -1.7241   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -0.2244   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -0.2584   -2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -0.3766    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519   -1.8804    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -0.5384    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    1.4670   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    2.8837   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -1.2838    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    0.3040    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -0.1647    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.7185    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    3.4347    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  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
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 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 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1742210

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.25
11 0.09
14 0.14
15 0.09
16 -0.3
23 0.1
39 0.15
4 0.12
40 0.15
6 -0.04
8 -0.05
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 12 13 hydrophobe
4 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
001A958200000001

> <PUBCHEM_MMFF94_ENERGY>
46.3681

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18053389803158984632
10863032 1 16588020208257383010
12423570 1 8213046676517707245
12654215 9 18260537926970662292
13140716 1 18338802191133227656
14181834 199 18121188103883410036
144361 1 18187655759494431656
14617773 55 18127995034711556152
14761567 1 18193292994243671948
14817 1 12615323210870107756
15001771 113 18266470801730961032
15775835 57 17749119914780016230
15852999 172 17619319427579126013
15881359 60 17031337562716549156
16945 1 18040998397350492803
17775402 16 18335422356861179357
19868273 325 18271802363683988855
22112679 90 17987254273353817369
2334 1 18410578378940191057
23388829 49 18338234838975217780
23402539 116 18340201878589875302
23419403 2 16745577961138536032
23557571 272 17774430590694105507
23559900 14 18127405658452181378
2748010 2 18409442583428672477
2897 32 18335711519882162308
353137 74 18335434460348122628
5255222 1 18120663692940509001
5262128 65 18128561308921874172
549884 4 18270124641973225677
7364860 26 18129375076096242097
81228 2 17905602199117852457

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.51
2.5
1.33
2.29
0.72
-0.06
-1.22
0.93
-0.93
-0.5
-0.08
0.18
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.931

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
