NMPC 386-4-(15) – eudesmene 1β, 5α – diol (11470456)
  -OEChem-10152314543D

 43 44  0     1  0  0  0  0  0999 V2000
   -2.0368   -0.1629   -1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503   -2.2734   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.7356    0.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5318    0.6473   -0.2893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8968   -0.1505   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8933    0.9578    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -1.8340   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -1.0457   -0.4834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4059   -1.5286    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    1.7265   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    0.0681   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.7495    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715    0.1592    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.4385   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410    1.5450    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.9062    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.8439    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    0.5776   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    1.1150    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837    1.9069   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -2.8045    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -1.9559   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -1.1792   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -2.3242   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -1.6101    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.1689   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.0961    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -1.7438    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -0.0446    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -0.4854    2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    0.1572    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    1.4707   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.2034   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    0.7512   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    1.6669   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607    1.7208    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    2.3463    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -1.0311   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2858   -0.6288    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -1.8783    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -2.1195    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    3.0746    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    3.5655    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 34  1  0  0  0  0
  2  8  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11470456

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.28
14 0.14
17 -0.3
2 -0.68
34 0.4
4 0.14
41 0.4
42 0.15
43 0.15
5 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 13 15 16 hydrophobe
6 3 4 5 6 7 9 rings
6 3 4 8 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00AF067800000001

> <PUBCHEM_MMFF94_ENERGY>
52.2698

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334854966185991002
10608611 8 18337391638316642829
10967382 1 18411141363353356660
10980938 120 18409452500544932848
11471102 20 18410292531660126653
116883 192 17839753556069202638
12491281 212 18338811120475444984
12932764 1 17385718059162544915
13140716 1 18122619728558635072
13221675 6 18411420613595049773
13380535 21 18262528116073695499
13897977 150 18266458887296379781
14144814 61 18411983559332709569
14178342 30 18123176072646522840
14648413 74 18339082704189939250
15196674 1 18410296886751728909
15442244 35 18339929194957135985
15536298 74 18342178877299157724
15775835 57 18187932827797766796
16945 1 18339922731268719248
17844478 74 17749113292103865509
18186145 218 18040995103421676879
19422 9 18341336617354406727
20233049 118 18262519186910631300
20339313 130 18271529689069010798
20559304 39 18413108368228162256
20645477 70 18335696148732442519
20671657 1 18341613758350309186
21041028 32 18268714900546978384
21267235 1 18339092539512423438
21501502 16 18265332983147577238
21524375 3 18262517116630750027
22094290 62 18341332210506925521
221490 88 18336838570898554851
22854114 111 18340771545465770577
2334 1 17690280834288677236
23402539 116 18270955735704893310
23402655 69 18413108359891487437
23419403 2 14720065311313888130
23463225 33 18339083687621463846
23559900 14 18198635513751003092
25 1 18335143137074666876
2748010 2 17833836349539665484
3286 77 18334294266790151615
335352 9 18194122906637436527
34934 24 18341890784105164436
474 4 17677901316839014796
5104073 3 18409452466491176457
528886 8 18413390951385550034
53812653 166 18338237188517624432
63268167 104 18410301306378714600
7364860 26 18342174513786568856
74978 22 18341326764620256519
7832392 63 18342175591680896316
81228 2 17111826186293802042
9709674 26 18338806709655269431

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.22
2.39
1.01
4.26
0.62
-0.16
0.24
0.62
-1.27
-0.27
-0.14
-0.07
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.676

> <PUBCHEM_SHAPE_VOLUME>
193.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
