NMPC 666-beta-Vatirenen (608753)
  -OEChem-12012307133D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.6471   -0.3398   -0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8962   -1.0658    0.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6299   -0.7331    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    1.1823    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -0.6009   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.7231   -1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    0.1601    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    1.6328    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -2.5975    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    2.0384    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    1.6825   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    0.8832   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -0.3179   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -1.7875   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    0.5865   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -0.7814    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507   -1.7922    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -0.6303    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -0.9079    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -1.0869   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.1447   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -1.7812   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -0.5412   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    2.2445   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    1.9071    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -2.9815   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -2.9785    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -3.0259    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    3.1063    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    2.7549   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    1.3219   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -1.9809   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453   -2.3177    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -2.2198   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    0.8058   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.5258    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    0.1015   -0.2029 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  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  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 13  2  0  0  0  0
  8 10  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 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  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
M  END
> <PUBCHEM_COMPOUND_CID>
608753

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
8
2
5
7
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.14
10 -0.29
11 -0.15
12 -0.29
13 -0.28
14 0.14
15 0.14
29 0.15
3 0.14
30 0.15
31 0.15
4 -0.14
5 0.14
7 -0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 13 14 15 hydrophobe
6 1 2 4 5 11 12 rings
6 1 3 4 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000949F100000003

> <PUBCHEM_MMFF94_ENERGY>
31.2803

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.242

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411132567334557872
10967382 1 18410291410684250834
11132069 177 18338509755394507705
11680986 33 18196927984112299249
12032990 46 18412266116519710067
12138202 97 18334289842973752303
12173636 292 18261387789361169605
13024252 1 17530965787122322675
13214271 11 18340480183806426480
13221675 6 18410570673747561744
13464514 151 17761762976108916757
14115302 16 18187936057797698964
14911166 2 18409722950636149821
14993402 34 18060412521491215741
15219456 202 18413671305133053866
15309172 13 17418097615432428966
15375462 6 18123470746036725831
15775835 57 18114181874321194041
16945 1 18336537283353479457
18186145 218 17968095266328664862
19422 9 18338801113375789896
20201158 50 18412826889019781282
20510252 161 18341332189137948225
20511035 2 18200307844064129397
20588541 1 18340488876345447461
20645476 183 18041283157945464998
20871999 31 18408317791913386981
21501502 16 18411138038922023520
22721475 48 18412546521970475256
22802520 49 18412543244899859608
2334 1 17977379765598749193
23402539 116 18269825432992036948
23463225 33 18340768122550623182
23557571 272 18341908397966187334
23559900 14 18411981322419535418
2748010 2 18122052371726103241
3286 77 16845279597197700523
3312278 4 18410298029587498152
34934 24 18412816997889414272
528886 8 18411412912813581824
598444 67 18409449163677136171
7364860 26 18197214973763967672
8809292 202 18408606976119153435
9709674 26 18341054025797384902

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.7
2.28
0.92
2.96
0.36
0.2
0.5
0.65
-0.6
-0.3
-0.03
0.15
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.051

> <PUBCHEM_SHAPE_VOLUME>
174.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
