NMPC 676-Bicycloelemene (56842786)
  -OEChem-12012308263D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.9631    0.5295   -0.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3268    0.2606   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -0.7738   -0.9147 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2360    0.6100    0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1452   -2.0538   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -0.7796    0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1220   -1.8618    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    1.0131   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    0.0110    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    1.7355   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -0.7465    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.1660   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    2.8319    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7542   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -1.3645   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    1.2289   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -0.9252   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    0.8910    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -2.6271   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -2.6686    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -1.6807    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -2.8307    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    1.1500   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    0.4812   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    2.0095   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -0.9245    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -0.0161    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    0.8034    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -0.4848    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.0058    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.7231    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -1.2932   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    3.3084    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    2.4333    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    3.6110    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    2.5728   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021    1.0233   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.6405   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -1.2740    0.0455 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  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 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
 14 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>
56842786

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.28
12 -0.29
13 0.14
14 -0.3
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.23
5 0.09
6 0.14
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
3 2 8 9 hydrophobe
7 1 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
03635A2200000001

> <PUBCHEM_MMFF94_ENERGY>
57.5643

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18194415397973230534
104564 63 17692818090250044952
12423570 1 8254806007812697739
12524768 44 18336824302964047279
12654903 92 18201154360527127727
13132413 78 18115288017673737840
13172582 1 18337379440287723482
13380535 21 18193575568742475247
13380536 237 18196086866042779678
13380536 305 18409446955984733943
14181834 199 18265588009720843556
14614273 12 17906725152882786717
14648413 74 18341895246269957046
14817 1 15099409063648522548
14993402 34 18269835320244278607
15219459 52 18342740702108421231
15490181 8 17900820766667215092
15775835 57 18265331883757307693
15852999 172 17759771003976744076
16945 1 17969224434626498315
18981168 100 18058458779528051115
19765921 60 17677632963440833534
20082192 1 18341603862888246483
20233049 118 18043810887959540340
20511035 2 18040992947332263469
207724 885 18200884963051246127
21041028 32 18125745429452268049
21501502 16 18194410106631790974
21524375 3 17905600352292776232
22344851 262 17702076188751702278
22344851 341 18115314513158214458
22802520 49 18122359131169893750
2334 1 18263357169658617159
23402539 116 18196085543757784038
23419403 2 15523585260502310447
23493267 7 17389676188947252499
2748010 2 18261107534508416703
3060560 45 18125419952909929143
3250762 1 18194410115301015562
353137 74 17974860475517443606
4369600 1 18264767666772670806
5084963 1 18060415777377034735
5255222 1 18193853758027194781
528886 8 18340209574722779230
54276843 12 18198639734468776715
568465 68 17969523548796712371
63268167 104 18412833494531893401
7364860 26 18200869690231924636
74978 22 18343018904441235111
81228 2 17689153409679078728

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.1
2.52
1.35
1.72
0.94
-0.3
0.2
0.57
-1.29
-0.13
-0.27
0.01
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.957

> <PUBCHEM_SHAPE_VOLUME>
181.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
