NMPC 911-Cycloeicosane (520444)
  -OEChem-12012312553D

 60 60  0     0  0  0  0  0  0999 V2000
    3.4150    0.4328   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.6805   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783    1.7336   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -1.1595    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    2.8352   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -1.4286    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.5384   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -2.4861    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.4836    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   -2.4674    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    2.0108    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -3.4490   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    2.8987    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -3.2771    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    2.5958    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -2.0278   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963    1.1577    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -1.8161   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    0.7325   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -0.6269   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.6417   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    0.0668   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -1.5375   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.3490   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    1.5564    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    2.1000   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -2.0698    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   -0.4097    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    3.7641   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    3.0282   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.4888    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -1.7519    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    1.6080   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    3.3368   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -3.4771    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -2.2970   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    3.4746    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.7999    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029   -1.4488    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -2.7117    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.9796    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    0.9829    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -4.4712    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -3.3335   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    2.8022   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    3.9493    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -3.2414    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -4.1591   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    3.2829    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    2.8286    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -1.1471   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -2.1237   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    0.4722    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154    1.0808    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -2.7190   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -1.6861    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    1.4843   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    0.7117   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -0.8415   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367   -0.5500   -0.8127 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 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520444

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
33
38
36
51
23
21
57
11
56
8
54
40
68
3
47
32
53
64
16
61
25
45
30
74
15
48
13
19
52
4
60
66
65
72
17
62
71
18
2
77
5
44
41
69
31
63
46
43
73
28
75
14
50
67
24
34
27
58
22
59
35
9
26
49
70
12
55
6
37
39
10
29
20
7
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0007F0FC00000001

> <PUBCHEM_MMFF94_ENERGY>
5.2573

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18339928104278666302
10708813 3 18335143085186873988
11118852 30 18196934362322856168
11513181 2 17987517013583353231
12038231 1 17546164104150705079
12788726 201 18272660077016393032
12978246 48 18409449154955209539
13122387 1 18267021656982474479
1361 2 16967719777200476573
14117953 113 17545595656607490285
14251757 17 18195812005410741450
14289585 56 17386862616639463668
14931854 50 18338234984882715951
15297060 5 17844809183231987778
15322687 12 18261939804823590943
17093844 170 18051404377549794128
19930381 70 14374498345742353372
20621476 13 16682875398550636615
20765182 5 18339073796897142298
21315764 371 18059003970155979920
22113638 7 18336267834469794328
3014063 31 18267584787192718299
3052486 1 18337379492354800210
338550 245 18408888425305156025
4283 87 18337110064355334792
437795 70 17983599428601286118
463206 1 18410580573710963553
5282940 2 18408045095696796281
5895379 119 18413387653204302546
6287921 2 17478899285582677315
6433294 58 18196653110421194504
7064713 232 18054779586099165176

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
8.91
5.19
1.18
0.1
0.71
0.01
0.08
1.84
-0.89
-0.59
0.19
-0.24
-1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.035

> <PUBCHEM_SHAPE_VOLUME>
257

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
