NMPC 1133-Humulene epoxide (5352470)
  -OEChem-12162301413D

 40 41  0     1  0  0  0  0  0999 V2000
    0.3149    2.9196    0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    1.8559   -0.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7518    1.5962    0.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9295    1.1230   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    1.9061    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -0.3688   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    1.6956   -1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    0.6926    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.7691   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -0.5279    1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -1.2340   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615   -0.5871    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -2.1040    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -1.6509   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -2.7015    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -1.8455   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.3737    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    1.2884   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    1.7593   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172    2.8183    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.9790    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    0.6423   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344    2.1636   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    2.1761   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.7099   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    0.7797    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -0.6632   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -0.1415   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -1.8125   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -1.5513    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392    0.1393    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -0.2950    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -1.0672   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -0.5856    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147   -2.3204    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -3.5067   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -3.1713    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -1.7846   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -1.1162   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -2.8342   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 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>
5352470

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.3
11 -0.29
12 -0.29
13 -0.29
14 -0.28
15 0.28
16 0.14
17 0.1
2 -0.04
3 -0.05
33 0.15
34 0.15
35 0.15
4 0.09
5 0.09
6 0.14
7 0.09
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051AC1600000001

> <PUBCHEM_MMFF94_ENERGY>
37.0111

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18336835207806948879
10967382 1 18338242544019887875
11086676 242 18334020509705901472
11132069 177 18413387622843807562
11321824 6 18194385702664375843
12011746 2 18268438936282288549
12382932 28 18340487742458491280
13140716 1 18410575101880001832
1420 336 18339083807891279619
14251711 518 18265613182640417771
14251745 187 18270119148910429712
14614273 12 18115303345879189407
14817 1 12232861076018388295
15775835 57 18193289489444817739
15852999 172 17104220920188766924
15881359 60 17824534171883504101
16945 1 18337675187456602449
17357779 13 18269260421438710398
19868273 325 18410016562947787270
19930374 2 17681815325025764960
20388701 513 18338499911941291234
20645476 183 17677638408820957263
20905425 154 17691132951236230727
21160774 45 18263928743574176540
22721475 48 18337400339566898249
22802520 49 18128838368683318638
2334 1 18266179611337636968
23419403 2 17121359312920913033
238 59 16962083702086690349
2748010 2 18338236092963145976
2897 32 18120944072600397401
484985 159 16314345150186884450
66348 1 17977951507260548059
7832392 63 18343308067425541603
81228 2 18411416215501254498

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.32
3.22
1.23
1.78
0.26
-0.29
-1.03
-0.15
-1.26
-0.01
0.03
-0.04
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.33

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
