NMPC 399-4,7(11)-Selinadiene (23425324)
  -OEChem-10152314583D

 39 40  0     1  0  0  0  0  0999 V2000
    1.0577    1.0859   -0.1115 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6444   -0.3825   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    1.2005    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    1.8640    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.5424   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    0.1905    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    1.7056   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -1.4218   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -1.2251    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.7486   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    0.2473   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -2.8806   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.3101    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.4911    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -1.7710   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    1.0328    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    2.2144    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    2.9318    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    1.5193    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -0.1499   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -1.5857   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    0.3089    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    0.3645   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    2.2000   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    2.2448    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -1.5075    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -1.9066    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    2.7770   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870    1.2016   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    1.7983   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -3.3187   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -3.0711   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -3.4248    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    1.4523    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165   -0.0316    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.6560    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -2.3941    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -2.0780    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -1.9997   -1.0610 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  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  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 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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>
23425324

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.14
11 -0.28
12 0.14
13 -0.28
14 0.14
15 0.14
2 -0.28
5 0.28
7 0.14
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 13 14 15 hydrophobe
6 1 2 3 6 8 9 rings
6 1 2 4 5 7 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0165712C00000001

> <PUBCHEM_MMFF94_ENERGY>
29.4818

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339921524135164611
10980938 120 18412831295772245499
11067466 332 18337965565900342316
11086676 242 18269841929956185137
11132069 177 18411129251419053098
11471102 22 18408605855190601178
11680986 33 17980194193143127164
11769659 78 18260539022239992170
12251169 10 18343025471699399331
12382932 28 18343866606484291387
12423570 1 17462820384326471188
12696612 119 18409168804996192807
13140716 1 18339641243148819571
14178342 30 18337384937850994457
14251717 144 18338509863201525047
15375462 189 18260267417225131355
15501101 241 18409725141021809468
15775835 57 18131633421413478872
16945 1 18270106908179847844
200 152 18058714923447221271
20201158 50 18334855004824898387
20344682 10 18342448279244287736
20559304 39 18410302393037160333
20645477 70 18187641462091855959
21501502 16 18336271249031974667
22445834 79 18341895143338474099
22721475 48 18334298647514355539
231179 274 12535350056266203011
2334 1 18122904488889966815
23388829 49 18411411830228641629
23463225 33 18409448111157005997
23557571 272 14476958961824045729
2748010 2 17978504239465757878
5262128 65 12108069903363630939
568465 68 18268719483282209147
7364860 26 18201443514984653758
8809292 202 18333735688818311459

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.38
2.48
1
3.12
0.97
-0.17
0.8
1.62
-0.6
-0.15
-0.15
-0.3
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.22

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
