NMPC 741-chamazulene (10719)
  -OEChem-12012309113D

 30 31  0     0  0  0  0  0  0999 V2000
    0.5510    0.7120   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -0.5850    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    1.6579   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -1.8182    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    0.1321   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    1.0010   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -0.3026    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    1.0259    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    0.6482   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -2.1150   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -1.3118   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    3.1466   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -3.0916    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.9005    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    2.0561   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -1.0109    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    1.5586    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    1.5872   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.0419   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -3.1806   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -1.8261   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    3.5799    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    3.5286   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.5217   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -3.6529    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -2.9302    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -3.7285   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    1.2903    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.6354    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -0.0195    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10719

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 -0.15
12 0.14
13 0.14
15 0.15
16 0.15
17 0.15
20 0.15
21 0.15
3 -0.14
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000029DF00000001

> <PUBCHEM_MMFF94_ENERGY>
56.1493

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.253

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410007749563905358
10465860 228 18270410365020927153
10967382 1 18410571743194353428
10980938 120 18410292467504681395
11471102 20 18338230475531148717
11471102 22 18262535697191951425
13140716 1 18338232790133536000
13380535 21 18408896134982390431
13380535 76 18408878564218408931
13380536 305 18410300241437990596
13897977 150 18409443709052748663
14178342 30 18269821142346186083
14251717 144 18339071602105661015
14790565 3 18338532858599385300
15775835 57 18335143136742376956
16945 1 18409722945976971189
18186145 218 18342740736489537789
193761 8 17905323279915571564
20510252 161 17837775895327794673
20588541 1 18334859381190688694
20645477 70 18265041437168649655
20671657 1 18413111645198544831
21041028 32 17906176148540424035
21501502 16 18121776398697515692
21524375 3 18338512066234657935
21639500 275 18338216199255035917
2334 1 18049438441852495021
23559900 14 18270689770614847996
238 59 17830127469249364389
241688 4 17690558585354649778
25 1 18408605850747810629
2748010 2 18192429899006217190
3071541 250 17979645541231182670
350125 39 18121507018158657177
528886 8 18411130359604952928
53812653 166 18413105065313785738
63268167 104 18339358552912479355
7364860 26 18341048510621364374
7832392 63 18342173332686477639
81228 2 17399229141116761755

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
4.79
3.18
0.71
4
0.6
0.04
-1.76
0.68
-1.96
0.04
0.28
-0.06
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.643

> <PUBCHEM_SHAPE_VOLUME>
157.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
