NMPC 655-Beta Eudesmene (beta-Selinene) (442393)
  -OEChem-12012306573D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.9861   -0.9941   -0.1411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6520    0.4296    0.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1072   -1.9856    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    0.8808   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -1.4492    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -0.1252    0.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5272   -1.5442   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.3975    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.4467    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -1.0266   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.9652    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    0.3150    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    2.5353   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    0.6133    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    0.4350   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.3618    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -2.9826   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -2.0978    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    1.0279   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    1.8584    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -1.5914    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -2.4248    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.1490    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -2.2497    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -1.6301   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857   -0.7782    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -0.4352   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0332   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -0.3442   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.7501   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.9925    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    1.6545    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    2.8661   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    3.1721   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    1.4185    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.2761    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.9279    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    0.7551   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    0.2204   -2.0605 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  5  1  0  0  0  0
  1 10  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  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  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  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  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 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  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>
442393

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
11 0.14
12 -0.28
13 -0.3
14 0.14
15 -0.3
2 0.14
33 0.15
34 0.15
38 0.15
39 0.15
6 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 6 7 rings
6 1 2 5 8 9 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>
0006C01900000001

> <PUBCHEM_MMFF94_ENERGY>
34.002

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.163

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339359647976295456
10922523 26 18272939301920526574
11132069 177 18413110575730524241
11206711 2 18411978078732855021
11715629 250 18273209798892165590
12186901 62 18340221703794533732
12932764 1 17989201560286714458
13024252 1 17894623781973521903
13140716 1 18121500412472472097
13214271 11 18339639044183605499
13221675 6 18411138047543697626
13380535 21 18340780225436316306
13380535 76 18409729547368475235
13538477 17 17968661635128879226
13581323 91 18408319995284350560
14614273 12 18335693910526830669
15219456 202 17847066571235558670
15309172 13 17775573017904102431
15536298 74 18271246015354076082
15775835 57 18343587308786889977
16945 1 18409450288863557243
18186145 218 17988368078928069112
18981168 100 17897440597313930454
19786989 88 16773798112782193150
200 152 13406790051490717497
20510252 161 18343302569677538032
20511035 2 17692791719229884323
20525323 117 18411408518851171122
20645477 56 18060415854865781296
20871998 184 18272373096207743463
21296965 12 18341892927151186685
21486144 27 17203608220270600312
21501502 16 18266459806741257987
21524375 3 18412544280156146626
22802520 49 18058744498254417678
2306618 200 17458887301999522428
2334 1 17762056940222159225
23402539 116 18268134517284489870
23463225 33 18261109634763359138
23557571 272 18199207203034034591
23559900 14 18264773164494502390
2748010 2 18194405489473096647
296302 2 16008754636135345559
43471831 8 18334856095430496403
474 4 16735811218994182612
528886 8 18410007762496468451
53812653 166 18272928328099724328
53812653 8 18334299794418160710
57177213 63 18187934940832167954
69090 78 17632573872479092566
7364860 26 18126848192628911954
77492 1 17603868935703782580
81228 2 18054498377263064586

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.1
2.06
1.1
4.02
0.29
-0.34
1.42
0.91
-1.18
-0.17
0.38
-0.04
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.057

> <PUBCHEM_SHAPE_VOLUME>
178.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
