NMPC 1183-kaurene (10901750)
  -OEChem-12162302013D

 52 55  0     1  0  0  0  0  0999 V2000
    1.3614   -0.8416   -0.1148 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6503    0.4954   -0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8219    0.7130    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6358   -0.6095   -0.2373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4238   -2.0524   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -0.7021    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -1.8181    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    0.2569    0.9480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1892   -0.5407   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    1.7263   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.1099   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    1.8617   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218    1.6611    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.3274   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    1.1298    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574    0.6844   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    1.9865   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -1.7921   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -0.5095    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -0.2117   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890    0.3879   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -0.7839   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -2.9236    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -2.3330   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -1.6681    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.3282    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -2.7317    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -1.6959    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    0.2559    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    2.6687   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.8062   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -0.7922   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.1747   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    1.7017   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    2.8288   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    2.3625    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    2.0133    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    0.2991    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    1.9053    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    1.5735    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201    0.8197   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    0.4930   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102    2.3254    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    2.7678   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -1.6796   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -2.7022   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -1.9528   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    0.4290    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -1.3238    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084   -0.6282    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    0.3550   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621   -0.6807   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10901750

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 0.14
14 -0.28
20 -0.3
51 0.15
52 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 9 18 19 hydrophobe
6 1 2 3 4 5 7 rings
6 3 4 9 12 16 17 rings
8 1 2 6 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00A658F600000001

> <PUBCHEM_MMFF94_ENERGY>
85.7693

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.327

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18113619018756885323
10498660 4 18334288738871901133
10608611 8 18411974767276386628
10646746 165 18335134263561535036
10759866 29 17895194355641677722
10863032 1 18262230006709590650
10967382 1 18265045847577764453
11132069 177 18271799159511798563
11552529 35 17131265891439536183
12011746 2 18409448072723723382
12236239 1 17095242501451516430
12403259 226 18341043124853616481
12403259 415 18341610438330462257
13134695 92 16702296820199108224
13140716 1 18192439786042421563
13221675 6 18334857229486017282
13224815 77 18342171189471182707
13296908 3 18412822482261990309
13581323 91 18259701211607059658
13583140 156 16805872004819509513
14223421 5 18267864067462337304
14787075 74 17985815167151362168
15196674 1 18410853291222548396
15209289 33 18272100382896050090
15219456 202 18343297076366776268
15309172 13 18413393128907835723
15536298 74 18271241733097335792
15775835 57 18041561338930140456
15848702 151 17417543440187013702
16752209 62 18334566949815774319
16945 1 18333726948570185971
17357779 13 18266721641159546119
17804303 29 18410012143537151020
18186145 218 18273495671530382555
19862831 5 18411702071423546316
200 152 17632571634901338581
20510252 161 18342454859113177257
20871999 31 18408892810935952116
21267235 1 18410018770888226463
21501502 16 18116142273309315099
2334 1 17904485456028725459
23402539 116 18412257325070061926
23493267 7 17894915113541520179
23557571 272 18343305872865883159
23559900 14 18270394980600878158
2748010 2 18408598162957122781
2871803 45 18338222860744180023
296302 2 16443067188015514990
350125 39 18410865372939574425
474 4 14834399299629093970
5104073 3 18409726261829101912
69090 78 18201433718132590103
9709674 26 18338795744397657582

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
7.62
2.11
1.21
1.44
0.15
0.34
-0.63
-1
-0.92
-0.22
-0.05
0.07
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.556

> <PUBCHEM_SHAPE_VOLUME>
225.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
