NMPC 568-Alloaromadendrene (10899740)
  -OEChem-12012304023D

 39 41  0     1  0  0  0  0  0999 V2000
    0.9146   -0.0617   -0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0572    0.7962    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    1.4114   -0.7904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0021   -0.6920    0.5469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5141   -0.4992    0.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0635    2.3267   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -2.2390    0.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0873    1.0955    1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    0.6952   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -1.4161   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -2.6073   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    1.9466   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    0.8940    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -2.8549    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    1.2046    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -0.6915   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    1.6792   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -0.4007    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -0.9832    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    3.3360   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    2.4089    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -2.6322    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    1.2936    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    0.2662    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.9839    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -0.0904   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    0.4512   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    1.6413   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -0.9139   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.7434   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -3.5280   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -2.7748   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    1.6011   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    2.8560   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -3.9467    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -2.6086   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -2.5116    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    0.4769    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    2.1957    0.8813 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  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  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>
10899740

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
12 0.14
13 -0.28
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
38 0.15
39 0.15
4 0.09
5 0.14
6 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 5 7 10 11 rings
7 1 3 4 5 6 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00A6511C00000003

> <PUBCHEM_MMFF94_ENERGY>
49.9315

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.279

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267592312091413487
10382601 240 17976853919852350937
10967382 1 18337393729622577830
11680986 33 17758667854601494880
12423570 1 9461764145285428612
13027679 85 17259897421607026928
13140716 1 18337957920917019689
13172582 1 18335422412706517969
1420 336 17977100493824307594
14761567 1 16892861202859236535
14817 1 16447896354664336162
15001771 113 17471861775451579221
15309172 13 18336558161052621553
15490181 7 18339353080929160284
15775835 57 18341620286795726649
16945 1 18338507659466232933
193761 8 17759808043801513581
20510252 161 18054227905934154553
20511035 2 17830166909759988821
20645476 183 17461190847821945556
21524375 3 18412832369408613491
22802520 49 18126304140499392646
2334 1 18410288108012935015
23402539 116 17982437493243135006
23419403 2 16168284706586722004
23559900 14 18272661152003058948
241688 4 18121778606215727905
257057 1 17333921448940814134
2748010 2 17974563594123913533
276578 36 18269851842994106777
305870 269 18410578344696231019
5084963 1 17985556782045402642
5255222 1 18339636737743956504
54338 74 17976242861911854049
7364860 26 18053103917451210657
81228 2 18051406571950450147

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.75
3.18
1.08
0.52
1.87
-0.14
-1.63
-0.37
-0.15
0.18
0.09
-0.11
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.316

> <PUBCHEM_SHAPE_VOLUME>
175.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
