NMPC 544-à-Calacorene (528708)
  -OEChem-12012303423D

 35 36  0     1  0  0  0  0  0999 V2000
    1.1918    0.8081   -0.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7729    1.4649    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.2947   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    0.2626   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0798    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -1.5969   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -1.9764    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.9764    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    2.5809    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    1.1177   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -1.5237    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    0.6537   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -3.2974    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.6643    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    1.5689   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.5627   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.7367    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -0.0055   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.4918   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -2.2556   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    2.5334   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    2.6539    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    1.1703    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    3.2791    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    3.1705    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    2.2088    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    2.1454   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -2.5464    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -3.8094    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -3.9656    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -3.1615    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.0400    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    2.1344    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    2.2744   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    1.0120   -0.4283 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  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  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
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
528708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.15
12 -0.14
13 0.14
14 -0.15
15 0.14
20 0.15
27 0.15
28 0.15
3 0.14
32 0.15
4 -0.14
5 0.03
6 -0.29
7 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
6 1 3 4 5 6 7 rings
6 4 5 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0008114400000003

> <PUBCHEM_MMFF94_ENERGY>
43.45

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.246

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410856568604614957
10967382 1 18265615381589391461
12716301 132 18192151714396572024
13140716 1 18409170995455998091
13380535 76 18196932390774689830
13464514 151 18343306929016770840
14617773 55 17404865851938033514
14761567 1 18192448375902855135
14790565 3 13153467554851684314
14817 1 12706269886355274792
15001771 113 17400085171259790422
15219456 202 18341054098331488549
15279308 132 18337117864311031630
15490181 7 18339643450920433935
15852999 172 17678989769147452199
16945 1 18116440232396894711
20510252 161 18053105304757633897
20511035 2 18334867120748435383
20645477 70 18272928281271815645
20871998 184 17260755564593974702
21029758 11 17833539103316547367
21501502 16 18411410730901727431
21524375 3 18198338665919768430
22112679 90 17406563506497033098
22344851 341 18410011035224572738
2334 1 18337960102696686599
23402539 116 17693367150453635879
23419403 2 15471674280250802587
23526113 38 17625301784757765908
23559900 14 18341063939219759814
25 1 18343308084426121180
2748010 2 18335431208963031631
2803657 2 17766857034322002777
305870 269 18335975445574885786
5255222 1 18261673649736645277
53812653 166 18409732828707314236
63268167 104 18192159187476084531
7364860 26 18340201882394056559
7471813 234 17623537910414303133
81228 2 17473540734034029907

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.47
3.21
0.95
2.66
1.24
-0.02
-2.41
-0.28
-1.42
1.13
-0.36
-0.07
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.292

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
