NMPC 1605-zonarene (6428488)
  -OEChem-12162311523D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.7118    1.1782   -0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2820    2.3526   -0.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1306   -0.1936   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    1.9660   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    1.4237    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.3954   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    0.7088   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    0.3248   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -1.6941    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    2.7951    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -1.2564    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -1.0518    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   -2.5447   -0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -1.4240    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -2.1893    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.1397   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    3.2205   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    2.7913   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.7893   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    2.3957   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    1.4488    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    1.0151    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    0.3534   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    0.4675   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    0.4165    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -2.2526    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.9578    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    3.5345    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    3.2705    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -2.2766    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837   -2.0507   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -2.7679   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -3.5015   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -0.7623    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -1.0226    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -2.3683    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -2.0909    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -3.1622    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935   -2.1929   -0.7298 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  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 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 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 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>
6428488

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
11 -0.15
12 -0.28
15 0.14
3 -0.14
30 0.15
6 -0.28
7 0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 9 13 14 hydrophobe
6 1 2 3 4 6 7 rings
6 1 3 5 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0062174800000001

> <PUBCHEM_MMFF94_ENERGY>
24.3492

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.242

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17976539742878155406
10967382 1 18049445039048829711
10980938 120 18266465497493764815
12202030 40 16298967436226181971
12382932 28 18340478963719249066
12423570 1 8862125790990205693
12553582 1 18263932033577608499
13140716 1 18338235955608803219
1420 336 18192437372365480163
15001771 113 18338809904989228540
15076042 46 18055074250820350900
15375462 189 18336561498357943529
15442244 35 18409732833513912971
15490181 7 17691965281532974381
16945 1 18336835311018169205
17990270 104 18409733971174240519
193761 8 18409169917635659813
19591789 44 17472709503370317478
20510252 161 17766268782811010920
20559304 39 18339363079639256179
20645477 70 18192991737244298975
20871998 22 18339365167004307838
21501502 16 18336269028417825125
21524375 3 17762343912994496124
21650355 55 18119228594038000090
2255824 54 18048887586738079869
22802520 49 17335900089140695342
23184049 29 18408603639035124215
2334 1 18409732867478252791
23388829 49 18268414901465945422
23402539 116 17907274582025985319
23419403 2 17758348111545389196
23463225 33 18335700554724978534
23552423 10 18261961867822644453
23557571 272 18198059167166461006
257057 1 18336251371395957594
2748010 2 18338231566104597863
305870 269 18051119599437102256
33824 294 17833550472395894059
43471831 8 18047468121368600968
53812654 25 18341885256112788068
5493415 88 18335693957776648235
58554843 112 18120933073268195779
58807428 26 17548118387327203240
5902787 121 18260260832866238594
7364860 26 18341333417229146890
81228 2 17977668615008030786

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.63
3.3
0.94
1.94
0.63
-0.09
-3.12
-0.47
-0.79
-0.13
-0.51
0.14
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.667

> <PUBCHEM_SHAPE_VOLUME>
177.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
