NMPC 1528-Tetrahydrospirilloxanthin (Squalene) (638072)
  -OEChem-12162311233D

 80 79  0     0  0  0  0  0  0999 V2000
   -0.8176   -1.2475   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -1.0435    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -0.0574   -2.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -0.9496   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -2.6710   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -0.9965    2.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -1.1048   -2.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -1.5075    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -0.2413   -2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.6808   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -2.6111    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951    1.2316    2.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -2.7052    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287    2.0692    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208   -2.7906   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -0.0923    2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737   -1.3481    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    3.1989    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -2.0392   -3.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -2.9231    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -2.2474    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    1.9689    3.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302   -0.7907    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    4.0024    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    0.3645   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    4.2705   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    1.3277    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478    0.7758   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    3.7532   -1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    5.0847   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -0.5416   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -0.9595   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -1.7227    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022   -0.0544    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    0.9976   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -0.2263   -3.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.7451   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -1.9970   -2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -2.9998   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -3.3814   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -2.0033    2.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -0.7196    3.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    0.4052   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    0.3182   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -3.4160    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -3.1250    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    2.4886    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.4230    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -3.0305   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -0.5798    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.4850    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -0.6696    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    2.7609    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    3.8937    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -3.0518   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -1.7543   -4.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -2.0752   -4.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -3.2964   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -3.0086    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -3.5980    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -2.9682    2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -2.2342    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -1.2539    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    2.5133    3.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    1.3384    3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    2.6943    2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864   -1.4027   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    4.4181    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    1.5023   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    2.2875    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    0.9841    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    1.7400   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    0.8735   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    0.0505   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    2.7981   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    3.6298   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    4.4597   -2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    5.9741   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    5.4189   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    4.4901   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 18  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 23  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 24  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 25  2  0  0  0  0
 23 67  1  0  0  0  0
 24 26  2  0  0  0  0
 24 68  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638072

> <PUBCHEM_CONFORMER_RMSD>
1.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
66
107
147
90
25
82
63
79
24
88
13
121
78
1
114
141
45
6
73
95
28
86
20
46
89
129
139
67
113
72
77
70
15
111
11
130
142
3
59
34
49
115
84
43
132
10
39
40
145
22
112
94
29
103
17
119
12
100
48
136
57
85
30
62
105
138
69
106
91
98
135
37
118
2
71
148
53
144
54
146
33
120
109
76
125
108
137
133
81
96
140
131
38
83
31
44
68
65
14
60
16
116
124
35
87
92
61
122
19
97
42
99
123
134
128
26
74
56
23
143
9
51
110
104
32
127
4
21
64
41
58
101
18
93
27
117
102
126
75
50
7
47
80
55
52
8
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 0.14
10 -0.29
11 -0.28
12 -0.28
13 0.14
14 0.14
15 -0.29
16 -0.29
17 0.14
18 0.14
19 0.14
2 0.14
20 0.14
21 0.14
22 0.14
23 -0.29
24 -0.29
25 -0.28
26 -0.28
27 0.14
28 0.14
29 0.14
3 0.14
30 0.14
4 0.14
43 0.15
44 0.15
49 0.15
5 0.14
50 0.15
6 0.14
67 0.15
68 0.15
7 -0.28
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 19 hydrophobe
1 20 hydrophobe
1 21 hydrophobe
1 22 hydrophobe
3 25 27 28 hydrophobe
3 26 29 30 hydrophobe
4 1 5 7 15 hydrophobe
4 11 13 17 23 hydrophobe
4 12 14 18 24 hydrophobe
4 2 6 8 16 hydrophobe
4 3 4 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BC7800000005

> <PUBCHEM_MMFF94_ENERGY>
26.3605

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.877

> <PUBCHEM_SHAPE_FINGERPRINT>
11244481 83 18193001645052673706
12156800 1 18120656833941255260
12422481 6 17773010138494681154
12539745 222 17840900411913527782
12788726 201 18188221900782640278
15721738 202 16154007845069648763
17921350 177 18268992166476805393
20600515 1 18337117778195869093
21860390 5 18048589610396577144
3493558 16 17615123283059624067
35225 105 18197216936858985830

> <PUBCHEM_SHAPE_MULTIPOLES>
617.39
8.75
5.76
3.75
4.83
8.14
0.7
-5.27
-2.23
2.4
0.99
-3.12
-0.46
2.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1176.673

> <PUBCHEM_SHAPE_VOLUME>
375.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
