NMPC 1618-α-Bulnesene (6432384)
  -OEChem-12162311563D

 39 40  0     1  0  0  0  0  0999 V2000
    0.4224    0.6888    0.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2140    1.9500    0.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5202   -0.3588   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    0.3409    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    1.8145   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    0.3421   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -0.6303    0.5456 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3762   -1.6998   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -1.7154   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -2.4344    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    3.2529    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    0.1147   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -2.6403   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    0.8746   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    0.1005    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    0.8470   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    1.9206    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.1040    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    1.2523    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    2.4649   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    2.0628   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    0.1913    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196   -0.0011   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -1.1399    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -1.3490   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -2.4670   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -3.3573   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -2.7502    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    4.1117    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    3.3250   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329    3.3394    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.2717   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -3.2885    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -2.1310   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.7696   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    0.2809   -2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    1.2379   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    0.6427   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591   -0.4518    1.2292 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 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  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  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  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
 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>
6432384

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
6
8
10
5
7
2
3
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
12 -0.28
13 0.14
14 0.14
15 -0.3
3 -0.28
38 0.15
39 0.15
6 0.14
7 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 5 6 rings
7 1 3 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0062268000000001

> <PUBCHEM_MMFF94_ENERGY>
33.0155

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.174

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338797934851986660
104564 63 17764871290604877502
10967382 1 18411139147155474240
10980938 120 18410294722183157283
11031198 65 18334303101347812909
11471102 20 18410853223004062581
11578080 2 13192863739754006919
116883 192 17837209273061504989
12423570 1 11225541316150707323
12654215 9 18190449476774937293
13140716 1 18196087978582013904
13380535 21 18336836402040167083
13380535 76 18337105799342001179
13897977 150 18337953505990897155
14251717 144 18411696582661226255
14614273 12 17044293636586686880
15219456 202 18260265205648880191
15490181 7 17978793737663033746
15775835 57 18264776621652609757
16945 1 18339919410905532633
17775402 16 18339358561206988773
18186145 218 18343586265431739725
18219364 16 18265629855676821041
193761 8 17186442339521055970
20588541 1 18334017219676712085
20606313 2 18410571747737370443
20645477 70 18410851028471343111
21041028 32 18195812860462836569
21130352 189 18266172842585495734
21501502 16 18338792437584426815
21524375 3 18191018117491778658
21639500 275 18339347643816763085
21947302 44 18408318878392432491
22802520 49 18042679507954210749
2334 1 17763465418975760536
23419403 2 16169118183792701802
23559900 14 18127986398397922676
23598291 2 18059848433803912919
238 59 17975935952534534269
25 1 18408887372985063677
2748010 2 18194959639180933668
3060560 45 18340484564340804877
3071541 158 18261674749216832374
3071541 250 18268438931670946342
3286 77 18261957349791557135
350125 39 17833840747285457384
528886 8 18339922722357076976
53812653 166 18341049721933731440
63268167 104 18411985749507626210
6438718 38 17122807043354239277
7364860 26 18412545409663817690
77492 1 17632579323251423051
81228 2 17402890025295477762
8272917 22 18270975557289843363

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.8
3.18
0.89
3.33
0.39
0.08
0.02
0.43
-2.31
-0.02
0.39
0.15
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.478

> <PUBCHEM_SHAPE_VOLUME>
176.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
