NMPC 1219-Lutein (5281243)
  -OEChem-12162304593D

 98 99  0     1  0  0  0  0  0999 V2000
   14.2202   -2.1983   -0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0226    0.6331   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9752    0.1614   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.0269    0.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1845   -1.2411   -1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7962   -2.2639   -0.8989 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6367   -1.0671    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4205   -0.0200   -1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2955    1.0766   -2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3384    0.8139   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8431    0.5990   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3903   -2.0845    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7374    0.0221   -0.7235 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8597   -0.1143   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6529   -0.2077   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1339    0.3016    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6418    0.0594    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5500    0.8840   -2.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4806   -1.4322   -2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2820   -0.9491    2.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834    0.6429    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4437   -0.4271   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1694    0.0369    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    0.4900   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9418   -1.2753    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   -0.7536   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5287   -1.5910    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    1.4592    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2551   -3.0501    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141   -0.7097    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    1.5169    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925   -0.9543    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    2.5323    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    2.6308    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -0.0728    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478   -0.3129    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    4.0287    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    1.6084    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    0.6894    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -1.7609    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    1.6717    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    0.6005    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2226    0.9805    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8159   -1.1562   -2.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2148   -1.6270   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5121   -3.2684   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    0.6438   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0616    2.0576   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9504    1.2393   -3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8809    0.2843   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9869    0.8471   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2001    1.8451   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7867    1.6893   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3161    0.4604   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7437   -2.8395    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8782   -1.0556   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -1.1254   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6599   -0.3229    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3400    1.3402    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5826    0.4280   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3635    1.8573   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0471    1.0687   -3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0583   -2.1280   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4785   -1.8602   -2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9422   -1.4049   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974   -0.9957    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445    0.0024    2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7265   -1.7512    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5758   -2.9126   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7703    0.0930   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    1.5480    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3394   -0.9475    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1223    0.3257    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7339    0.7691    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3935    0.4460   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5961   -1.8473    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -0.8177   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265   -0.7969   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0861   -1.6504   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8581    2.3145    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -3.4103    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386   -3.2353    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0785   -3.6797    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613    0.3351    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723    0.7070   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -1.9869    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    3.3626    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535    0.9624    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    4.5050    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    4.0515   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    4.6549   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.6173    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    1.6922    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -2.3934    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -1.9479    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -2.1100    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    2.6392    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -0.3666    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 69  1  0  0  0  0
  2 13  1  0  0  0  0
  2 75  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 12  1  0  0  0  0
  6 46  1  0  0  0  0
  7 12  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 13  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 16  1  0  0  0  0
 13 56  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 21  2  0  0  0  0
 15 57  1  0  0  0  0
 16 17  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 23  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 24  1  0  0  0  0
 21 71  1  0  0  0  0
 22 25  2  0  0  0  0
 22 70  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30 32  1  0  0  0  0
 30 84  1  0  0  0  0
 31 33  2  0  0  0  0
 31 85  1  0  0  0  0
 32 35  2  0  0  0  0
 32 86  1  0  0  0  0
 33 34  1  0  0  0  0
 33 87  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 36  1  0  0  0  0
 35 88  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 41  1  0  0  0  0
 38 92  1  0  0  0  0
 39 42  1  0  0  0  0
 39 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 41 42  2  0  0  0  0
 41 97  1  0  0  0  0
 42 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281243

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
89
95
1
101
8
109
60
44
21
70
48
77
88
22
154
80
86
36
49
72
12
121
132
5
7
115
50
25
61
16
30
108
79
122
52
9
66
142
45
67
139
133
156
131
97
83
92
43
73
129
29
2
90
138
155
145
117
114
91
19
149
11
62
24
81
65
134
58
137
144
100
33
3
42
71
118
94
119
128
76
124
87
63
54
130
41
136
107
38
120
47
34
112
20
113
148
27
75
37
78
141
143
55
104
99
17
51
126
18
105
10
96
146
26
13
147
59
93
68
110
64
125
111
151
31
85
23
123
74
28
46
14
106
116
39
102
82
103
150
153
6
84
135
15
98
140
32
40
152
56
69
127
35
57
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.68
12 -0.29
13 0.28
14 -0.14
15 -0.29
16 0.14
17 -0.28
2 -0.68
20 0.14
21 -0.15
22 -0.15
23 0.14
24 -0.14
25 -0.15
26 0.14
27 -0.14
28 -0.15
29 0.14
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.14
35 -0.15
36 -0.14
37 0.14
38 -0.15
39 -0.15
4 0.28
40 0.14
41 -0.15
42 -0.15
55 0.15
57 0.15
6 0.42
69 0.4
7 -0.28
70 0.15
71 0.15
75 0.4
76 0.15
8 0.14
80 0.15
84 0.15
85 0.15
86 0.15
87 0.15
88 0.15
92 0.15
93 0.15
97 0.15
98 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 26 hydrophobe
1 29 hydrophobe
1 37 hydrophobe
1 40 hydrophobe
3 3 9 10 hydrophobe
3 8 18 19 hydrophobe
6 3 4 5 6 7 12 rings
6 8 11 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005095DB00000004

> <PUBCHEM_MMFF94_ENERGY>
109.6982

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.899

> <PUBCHEM_SHAPE_FINGERPRINT>
11409948 8 10592044665393230609
11478447 183 17675926504446744900
11828042 206 17749954474793333476
12013929 2 18261110794520651929
12559415 86 17603301532154488717
12559415 90 16774081778667453497
14251920 17 8718828678182898913
15343295 29 18343585128457929649
16728433 110 18342740763425523296
16992610 120 16081087095448452657
20737093 207 16845566540385100639
21102433 48 17060621100880763070
3092352 35 17989204881393621903
3991529 128 11097854095126152192
57303763 176 18201725021092110297

> <PUBCHEM_SHAPE_MULTIPOLES>
852.6
88.28
2.58
1.97
6.03
0.89
0.88
-29.94
35.84
-4.87
-0.54
2.12
-0.22
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1729.043

> <PUBCHEM_SHAPE_VOLUME>
495.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
