NMPC 705-Cadala-1(10),3,8-triene (593889)
  -OEChem-12012308463D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.0628   -0.3679    0.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3446   -0.4228   -0.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9822   -1.4372   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -1.5475    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    1.0146    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -1.4753    0.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0849    0.8830   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.1358   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    1.0222    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127   -0.0904    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    2.0440   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -1.6945   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -1.2762    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -2.3365   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.5488   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -0.5999    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -0.6258   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -2.4318   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -1.2299   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -2.5010    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -1.9334    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.9272   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.9699    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.0075    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    2.9627   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -1.7277   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -2.6378   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -0.9036   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -1.3884    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -2.0126    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -0.2915    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -2.4187   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -1.9149   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -3.3500   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    4.0980    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    3.6142   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    4.0732   -0.9823 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  7  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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  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
 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>
593889

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.14
10 -0.29
11 -0.15
15 0.14
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
5 -0.14
6 0.14
7 -0.29
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00090FE100000001

> <PUBCHEM_MMFF94_ENERGY>
34.7328

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689432006874518893
10967382 1 18051134996926123573
10989021 7 18411698833192538199
11321824 6 17903059050144895411
11578080 2 17387110023993747268
12423570 1 11897602534647599272
12553582 1 18408605829368543363
13140716 1 18410577262417252723
13380535 76 17116356723782570620
13538477 17 17971474001173448514
14178342 30 18197776820005570977
14817 1 12053162122402185130
15375462 189 18113907022073407818
15442244 35 18341338855174714867
15669948 3 18118687604320934602
16752209 62 17975410222408970565
16945 1 18193837041903488040
17990270 104 18339645658369866323
193761 8 18410296882731626892
19868273 325 18410295774365904670
20510252 161 17911237213564348424
20559304 39 18196089060876712379
20645477 70 18122056778890641423
20871998 184 18052543174984372508
21501502 16 18339929315516816067
21524375 3 17328580034385634748
22112679 90 18340781385082572587
2255824 54 17833835245632993117
23184049 29 18409444769561524074
2334 1 18338519745657080687
23388829 49 18054772147073253166
23402539 116 18127682739339452597
23419403 2 17468140852220847596
23463225 33 18411706495192440383
23552423 10 18050573133979255733
23559900 14 17550668817161854750
23598291 2 18270974521854812179
23598294 1 17903077733431838456
257057 1 18410281515079568233
2748010 2 18411697699051964941
3071541 250 18338806726792700231
34934 24 18410575106180444764
6338986 31 18338220622649539067
6992083 37 18199487509879497275
7364860 26 18198062688590847960
7832392 63 18341059596369655849
81228 2 18194111928442590873

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.81
3.36
0.91
0.22
2.4
-0.22
-3.9
0.11
0.5
0.35
-0.41
-0.33
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.133

> <PUBCHEM_SHAPE_VOLUME>
174.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$