NMPC 543-Abietatriene (6432211)
  -OEChem-12012303413D

 50 52  0     1  0  0  0  0  0999 V2000
   -1.8563    0.6231    0.1774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1518   -0.6830   -0.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4234    0.5980    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -1.8892    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -0.6947    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    1.8543   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -1.9626    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.5330   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    2.0242   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -0.9540   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    0.7334   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    1.7851    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    0.7421   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -1.6647   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.8514   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -0.2819    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -1.5403    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -0.1445    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    0.5962    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    0.5401   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278    0.7195    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -1.8374    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -2.8385    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -0.7894    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076   -0.6283    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    2.7751   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    1.7704   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -2.1605   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623   -2.8158    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    2.5203    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    2.6932   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.1449   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -1.8610   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -1.1196   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275    0.8776   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -0.1511   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    1.5971   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807    1.6996    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    2.7495    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826    1.8152    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -2.6693   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    1.8425    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -2.4405    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -1.1470    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    1.6395    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493    0.5953    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251    0.1095    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.0130   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    0.5383   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    1.5811   -1.0854 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 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432211

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
13 -0.14
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 0.14
2 0.14
41 0.15
42 0.15
43 0.15
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 18 19 20 hydrophobe
3 3 11 12 hydrophobe
6 1 2 3 4 5 7 rings
6 1 2 6 8 9 13 rings
6 8 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
006225D300000001

> <PUBCHEM_MMFF94_ENERGY>
71.4286

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.407

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201430372379180537
10906281 52 18269005198004005413
10967382 1 18336829671826271307
11089746 13 17632285762405501194
11132069 177 18408041797003650906
12011746 2 18411134723708528693
12236239 1 17846772984540789629
12251169 10 18411145744578655875
12390115 104 18057056704656084353
12403814 3 17022618676121075063
12553582 1 18408602569741274428
12633257 1 18187086152252180273
13140716 1 18337955713266860713
13214271 11 18411134749066979623
13221675 6 18410291393720646430
13224815 77 18407758140711016078
13675066 3 18202284731958967018
14341114 328 18041001743567697744
14787075 74 18041568039126562682
14790565 3 18265345065481749492
15163728 17 14978569278639674481
15196674 1 18409451353836332466
15209289 33 17967534609597908970
15209294 21 18059581226461022953
15309172 13 17560804312059919583
15375358 24 18410853244062349518
15788980 27 16588021299395250088
1601671 61 18410863157353303468
16945 1 18336555919385329885
17804303 29 18411986900585306664
1813 80 16950292796919438486
19784866 170 18410018710526309262
200 152 18130496505585428639
20510252 161 18198340658711267249
21033648 29 17346590872319503083
21267235 1 18336840778580251723
21421861 104 17751074709300254514
21637258 2 15213595537021923281
23366157 5 17534625107843954340
23402539 116 9223229611512910184
23557571 272 18270696341023156742
23559900 14 18337397024591001030
2748010 2 18265893747120712141
296302 2 18411421670241335635
34934 24 18335696105349953915
350125 39 18336273456708500889
3545911 37 18411422799596389810
5104073 3 18411137987599058530
59755656 520 15123517999645314767
90127 26 17561086903986538144
9709674 26 18341051796361010318

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
9.69
2.05
1.18
8.25
0.08
0.13
-1.5
-1.85
-1.35
-0.12
-0.15
-0.05
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.659

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
