NMPC 1610-α- Selinene (10856614)
  -OEChem-12162311533D

 39 40  0     1  0  0  0  0  0999 V2000
    0.9766   -1.0356    0.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6758    0.4322   -0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1048   -1.9638   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    0.8644    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -0.0783   -0.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3633   -1.4243   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -1.5516   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    1.3889   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -1.2104    1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -0.4989   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    0.9391    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.3174   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    2.8581    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    0.2565    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    0.7064   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    0.4450   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -3.0011   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -1.9587   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    0.9176    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    1.8786   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    0.0172   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -1.3799   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -2.4621   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378   -2.1903   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -1.7732    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -2.2415    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -0.5549    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -0.9979    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -0.5700   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -0.8447    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.6401    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    3.0621    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    3.2104   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    3.4555    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -0.7613    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    0.9129    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478    0.5837    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    1.0007   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911    0.7435   -1.9619 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
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10856614

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.29
12 -0.28
13 0.14
14 0.14
15 -0.3
2 0.14
31 0.15
38 0.15
39 0.15
5 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00A5A8A600000001

> <PUBCHEM_MMFF94_ENERGY>
33.0197

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.164

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341050718186880423
10366900 7 17603305947179980401
10608611 8 18336542810981703141
10967382 1 18411981338776452438
10980938 120 18409165502192715782
11132069 177 18410847785448956272
11471102 20 18411132519878563900
12423570 1 11813689018633902298
12491281 212 18270973452054358858
12654215 9 18261385598959496948
12932764 1 17967527956978351663
13140716 1 18267021837434489128
13221675 6 18409729547341828511
13380535 21 18265908019075432174
13380535 76 18413386557412726647
13705890 14 12463569586339785054
13897977 150 18339640156553657589
13922767 16 18409725145010964645
14144814 61 18342740702129487513
14251717 144 18413101745488727869
14289901 80 16660656149985913873
14648413 74 18339361988849386286
14897335 6 18342731965986581567
14993402 34 18341894056543066614
15309172 13 18413111636962213399
15775835 57 18334295404782281740
16945 1 18411422808386648126
17844478 74 17894636937305388429
18175812 5 17822013112064396733
18186145 218 18272942630135136845
18219364 16 18335423465353053697
20233049 118 18188489060475104468
20279233 1 17530966865401765633
20510252 161 17117762986279936080
20511035 2 18046073915218475398
20606313 2 18411696565238621164
20645477 70 18337665326644175343
21501502 16 18195245744232707254
21524375 3 18193554690774554573
21639500 275 18341319068144630245
21730867 7 18334858316144333261
22094290 62 18412263977715836300
231179 274 18186792565583557533
2334 1 17978791538492026652
23402539 116 18200864068367589318
23402655 69 18271517620527414133
23419403 2 15447865193205744071
23557571 272 17129284627083279906
23558518 356 17756419722826848536
23559900 14 18058457672466465484
25 1 18334859437246686254
2748010 2 18266463302533251230
3060560 45 18342167834964802471
528886 8 18343015597263922862
53812653 166 18186517704772079978
63268167 104 18410578400451821024
69090 78 18342451564841554167
7364860 26 18271804652980808764
74978 22 18341048613774146791
77492 1 17632859702937704501
7832392 63 18341890826870013342
81228 2 15952128352733590410

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.94
2.19
1.05
3.67
0.72
-0.38
1.24
0.09
-1.31
0.11
0.53
-0.19
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.076

> <PUBCHEM_SHAPE_VOLUME>
178

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
