NMPC 1632-α-longipinene (12311396)
  -OEChem-12162312533D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.4747   -1.1798   -0.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3746    0.7405    0.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2567   -0.4360    1.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6472    0.2721   -0.7281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8778    0.8289    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -2.1227   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -0.0183    1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    0.8097   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -0.3279   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.0092   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.7240   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    0.6548    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    0.9057    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    2.1469   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.4594   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    1.7160    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -0.9282    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    0.4036   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -2.2158   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -3.1333   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196    0.6857    2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197   -0.8861    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -0.2598   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.2121   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -2.3593   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -2.9035    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -1.5559    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -1.8275    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -2.4423   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    1.0110    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    1.0237    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    1.7585    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    0.0108    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    3.0178   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    2.2711   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    2.1724   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    2.3230   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    1.8081   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    0.7527   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  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
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 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
 14 36  1  0  0  0  0
 15 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>
12311396

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 -0.29
15 0.14
30 0.15
4 0.12
7 0.14
8 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 13 14 hydrophobe
7 1 2 3 4 7 8 12 rings
8 1 2 3 4 5 6 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00BBDB6400000001

> <PUBCHEM_MMFF94_ENERGY>
57.6722

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.461

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18113899329892332631
12423570 1 16339496315262677843
12524768 44 18187091688391262636
13024252 1 16010417175047059785
13299463 15 18057319702556048911
13380535 239 18198071463056287063
13380536 237 18341321262456167275
13464514 151 17177706754188050989
13571099 52 18189035564903894376
13839132 238 17168996581980967157
14181834 199 18057871473042116102
14614273 12 18196650928382161662
14761567 1 17846493772515958675
14817 1 11257115437557110435
15557651 10 17459748099461089783
15775835 57 18268165290862029812
15852999 172 18128509683330722418
15881359 60 18262799691351021747
16945 1 18198627639941149822
18186145 218 18200592493227263813
20082192 1 18338523048555672168
20511035 2 18272368676771116750
21296965 12 18188207718584539341
21501502 16 18339931505539018254
21524375 3 17605535692284386093
21947302 44 18262512572581750773
2334 1 18270966872338742486
23493267 7 17386583344690804884
25 1 17611469627653362525
2748010 2 18342745147462999470
3060560 45 17904172885931592453
369184 2 17346607416549240416
5084963 1 18270973469418922190
528886 8 18270965630818724947
5845 1 8325050138046761894
63268167 104 18129104415978856522
77492 1 17130986452071042777
81228 2 17621883514470288626

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.94
2.16
1.46
0.14
0.6
-0.39
-1.44
0.33
0.41
0.69
-0.45
-0.33
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.698

> <PUBCHEM_SHAPE_VOLUME>
174

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
