NMPC 1658-γ – Muurolene (12313020)
  -OEChem-12162313053D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.1015   -0.1757    0.6094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0538   -0.5292   -0.3720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7032    1.2332    0.3508 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1033    0.5960   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.8457   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    1.2072   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    2.2806    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    1.9433   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -1.2328    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    0.2317   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -1.0581    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -2.2071   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -1.7382    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    3.4327    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462   -2.1379    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -0.1328    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.6379   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    1.4971    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    0.3901   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    0.7207    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -2.6610    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    0.9144   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    2.2074   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    1.9145   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    2.7116   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -2.1814    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.0208   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    0.7169    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -1.5832   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -3.2409   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -2.1426   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.0277    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -2.7117    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -1.5117    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    3.6651    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    4.1710    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -1.7868    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -3.0400    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -2.4209   -0.9304 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  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  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  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  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
 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>
12313020

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
11 -0.28
14 -0.3
15 0.14
26 0.15
3 0.14
35 0.15
36 0.15
7 -0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 12 13 hydrophobe
6 1 2 3 4 7 8 rings
6 1 3 6 9 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>
00BBE1BC00000001

> <PUBCHEM_MMFF94_ENERGY>
26.8164

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.264

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17979073013405264869
10967382 1 18121784099336286199
12423570 1 12374177143560659424
13083527 12 17761171760511451187
13140716 1 18337952273024157755
1420 336 18120376458154198043
14817 1 15807011668573150474
15001771 113 18337963276703879052
15490181 7 17763172944487448052
15502708 68 17907295812239103457
161256 15 18191866936574069253
16945 1 18196941186814990401
17990270 104 18411138069118942815
20510252 161 17694774134505416056
20600515 1 17973696135479092216
20645477 70 18195242446146860063
20711985 344 17980483360464495074
21452121 199 18338221726413864882
21501502 16 18335701680491674293
21524375 3 17689154930107823396
21665056 4 17187014085509672319
22112679 90 18127997254856025608
2334 1 18409449189141049827
23402539 116 17835215875644288207
23419403 2 17611978929011897404
23552423 10 18259989300917841151
23557571 272 18196640814230357258
23559900 14 18051401874122041074
257057 1 18336814304238120490
2748010 2 18410567358027534455
3060560 45 17835521896427589423
3071541 250 18411430522084796535
33824 294 17833828648874677075
5902787 121 18334285453301248763
6338986 31 18336818680836422218
7364860 26 18268710687104764259
81228 2 17979069388505588794

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.27
3.48
1.06
1.94
1.88
-0.07
-3.54
0.61
-1.05
-0.5
-0.44
-0.09
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.693

> <PUBCHEM_SHAPE_VOLUME>
178

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
