NMPC 429-4-n-Propyl-trans-3-oxabicyclo[4.4.0]decane (587015)
  -OEChem-11112300413D

 35 36  0     1  0  0  0  0  0999 V2000
    1.1474    1.0699   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -0.6556    0.2985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2620    0.7642   -0.2679 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2842   -1.2034   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -1.5670   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    1.3536    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -0.2216    0.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0911    1.6413    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -0.9833    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642    0.4458   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.6962   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.2559    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.2035   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.6027    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    0.6969   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -2.1823    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -1.3461   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -2.5617    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -1.7004   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    2.3446   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    1.4903    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -0.1236    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    2.6338   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    1.7788    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -0.9930    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893   -1.6170   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    0.4343   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131    0.8542    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -0.7553   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -1.7028    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.3178    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.2677   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -1.1992    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -0.2413   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    0.4887    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  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
  9 10  1  0  0  0  0
  9 25  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
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
587015

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
15
32
26
33
34
30
17
23
2
29
19
35
36
38
27
40
18
5
31
21
16
41
9
3
25
37
20
14
24
11
39
13
6
10
4
12
28
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0008F50700000001

> <PUBCHEM_MMFF94_ENERGY>
15.6003

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.316

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410290306946259928
11401426 45 18409725166496149172
12032990 46 18411985779619759506
13214271 11 18342735217282125503
13288520 33 18412266142200005534
13380535 76 18410575063257275471
14325111 11 18410855425884513472
14911166 2 18410002235332351517
14993402 34 18409163307475009581
15196674 1 18410011074195782760
15219456 202 18059019380192740870
15536298 74 18341612685110060880
15775835 57 18113616738287226979
16945 1 18411420596747450953
17804303 29 18341332270515232881
18186145 218 16950279646077496924
18522853 276 18411700993428979033
200 152 17561359582400623919
20201158 50 18412544297393862631
20279233 1 18060143128468524774
20510252 161 18200877266480486113
20645477 70 17345758473873072614
20871998 184 18273496762636698743
21267235 1 18409739481648871275
22485316 2 18410008827975392242
23402539 116 18342449344248373790
23402655 69 18268695131661964805
23463225 33 18407759226804972518
23532345 42 18337942485168262448
23557571 272 18272662229327368812
23559900 14 18341894035875370982
2748010 2 18265889353632918797
3312278 4 18409449172013869859
5104073 3 18410572899068194600
6333449 129 18341610399728068707
7364860 26 18197216073170022432
8809292 202 18188213225017631547

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
8.02
1.56
0.66
7.81
0.12
0.01
-0.65
-0.32
-0.99
0
-0.01
0
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.943

> <PUBCHEM_SHAPE_VOLUME>
154.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
