NMPC 394-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-eneoxide (26318)
  -OEChem-10152314573D

 39 40  0     1  0  0  0  0  0999 V2000
    2.3780   -0.4674    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -0.2835   -0.6196 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6270    0.7222    0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1376    0.9078    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -1.5816   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.6135    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   -0.5153   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    1.9200    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -1.3245   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    2.1048    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -1.2509   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.2707   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    2.8056   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -0.1238    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -2.5705    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    0.1992   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    0.2268    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    1.7385    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    0.9843    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -2.2202    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -2.1587   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.6032    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -2.5875    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.5615    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -1.4529   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    0.3030   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.4345    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -2.1546   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.4346   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    1.8868    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    3.1622    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    1.2757   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    1.7524   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    2.6951   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142    3.6703   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -0.2014    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -2.4733    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -2.9952    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -3.2849   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  3  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 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>
26318

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
13
8
15
16
10
4
14
6
5
12
9
7
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 0.14
13 -0.3
14 -0.29
15 0.14
3 0.12
34 0.15
35 0.15
36 0.15
8 -0.25
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
4 1 2 3 4 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000066CE00000002

> <PUBCHEM_MMFF94_ENERGY>
36.1562

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18413389838878244426
11132069 177 18271238327314786344
11680986 33 18341043137733432089
12011746 2 18270401581622818445
12382932 28 18271238417203242057
12423570 1 8059516443376944340
12696612 119 18196376037806769063
13132413 78 18340207521923649212
13140716 1 18341890805210489280
13538477 17 18261108509524164370
14251711 518 18340758359773766474
14817 1 13755533321392786597
15775835 57 18194126217767266080
15852999 172 17112105466505697252
16945 1 17987510433682236045
19868273 325 18409731755002439604
19930374 2 17903348213129019949
20511035 2 18272083959094006541
20559304 39 17908705377471633423
20588541 1 18199754630727403285
20645476 183 18041573424936443629
20645477 70 17832417971325030903
20871998 184 18272370828254099013
22721475 48 18200878378850401212
22802520 49 17986691289167245526
2334 1 18269548510680692276
23388829 49 17839444923771666501
23402539 116 18269259189326161805
23419403 2 15399835239949886335
23493267 7 18265907873278879934
23559900 14 18057609768580759758
2748010 2 18270952544148397564
2897 32 17834673077751447965
568465 68 17560509617173709554
57483677 51 17693382144052382958
5845 1 17699251616447027004
7364860 26 17982173631948397388
75552 356 18411702049827409937
81228 2 18340190900130882848
8809292 202 18340209591818070490

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.59
2.92
1.07
1.29
0.8
-0.05
-1.65
0.46
-1.34
-0.01
0.21
-0.2
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.521

> <PUBCHEM_SHAPE_VOLUME>
181.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
