NMPC 936-Cyclopropane octanal, 2-octyl- (550143)
  -OEChem-12012313063D

 56 56  0     1  0  0  0  0  0999 V2000
   -6.5281   -4.1049    0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    3.5116   -0.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2227    3.6251    0.5669 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9114    4.8574    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    2.9129   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    3.3897    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    1.3987   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    1.9245    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256    0.7953   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    1.6164   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.7135   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.1581    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -1.3248    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.0867   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019   -2.8383   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -1.5385    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -3.5043    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7482   -1.8221   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -5.0121    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -3.2444   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    3.3000   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.3139    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    5.5337   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    5.3523    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    3.1402    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    3.3900   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    4.0269    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    3.6805   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    1.1724   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    0.9202    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    1.2789   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    1.6582    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.9956    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    1.2802   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.8619   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    2.2720    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296   -0.9108   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510   -1.1935    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811   -0.5008   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -0.0929    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903   -0.8613   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -1.1128    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663    0.5867    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    0.1452   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898   -3.0479   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -3.2932    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -1.7646    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323   -2.2156   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370   -3.0680   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -3.2872    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467   -1.1651    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520   -1.6290   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425   -5.2675   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922   -5.4337    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489   -5.4862    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2131   -3.4773   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  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 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
550143

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
38
86
87
3
57
50
69
5
47
14
83
32
85
59
70
52
2
56
46
34
73
16
30
39
33
22
45
6
66
61
4
79
13
41
75
44
84
62
74
71
17
65
82
27
76
15
20
24
43
60
48
25
12
88
80
37
67
36
54
11
8
77
68
28
63
35
42
81
64
51
21
31
29
23
40
58
7
72
78
49
18
55
10
19
9
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
18 0.06
2 -0.19
20 0.45
21 0.1
22 0.1
23 0.1
24 0.1
3 -0.19
4 -0.2
5 0.09
56 0.06
6 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000864FF00000001

> <PUBCHEM_MMFF94_ENERGY>
6.4643

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18265336298999869540
11197282 1 18410294722194012035
11409948 35 18339358695754910127
11463208 1 17900550279051447979
117089 54 18411142415658021002
11761917 116 18339368462188710430
11801155 225 17182782065577071098
12107183 9 18271260343877172849
12645989 146 18410862018850029002
13533116 47 18054795254757578273
13911852 28 18411418440663767181
13955234 65 17768528636158725793
13989917 61 18193840581252705803
14344974 204 18124595276599107422
14429380 30 18337956688662098166
14866123 147 18196658398038152425
15019793 15 17764026170418525815
15152005 1 18341331115175461822
17492 89 18411135839899437104
20691028 202 9294992558421516650
20843269 155 18337671893881168730
21307412 95 18191294988722965325
21360442 33 18267298914945047639
23569914 152 18125406819564472909
2835820 82 18338517577469619531
5047190 6 17701508867270849671
636775 72 8644470906632930206
6441014 3 18339641114490126850
7808743 9 9294416410112878524
7970288 3 18410854330726063630
88748 71 18410014364178161549

> <PUBCHEM_SHAPE_MULTIPOLES>
405.72
21.05
8.41
0.69
7.99
0.97
0
45.47
-0.33
-4.65
0.49
0.03
-0.09
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.328

> <PUBCHEM_SHAPE_VOLUME>
255.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
