NMPC 1450-Retinol acetate (638034)
  -OEChem-12162310513D

 56 56  0     0  0  0  0  0  0999 V2000
   -7.1136   -0.7617    0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2041   -0.1823   -0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482    0.5000    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320   -0.5530    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214   -1.4073    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -0.1143   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070   -2.1619   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -1.3326   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    1.6641    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166    1.0426    2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    0.7100   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -2.0299   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    0.2109   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    0.9671   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    2.4602   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    0.2873   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    0.8210   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    0.0423   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    0.4806   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -0.4495   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    1.9520   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5114   -0.2577   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4753   -0.6601    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9670   -1.2279    1.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -1.2155    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7263   -0.0615    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0014   -2.1214    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469   -0.7845   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -3.0180    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680   -2.5703   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2927    2.0395    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    1.3567   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.5139   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794    0.2652    2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    1.3984    2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    1.8861    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    1.7698   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -2.6793   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -1.3456   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -2.6711   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -0.8421    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    2.9703   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.9121    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    2.6927   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   -0.7945   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    1.8897   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211   -1.0293   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424   -1.4919   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    2.5279    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614    2.2109   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156    2.3017   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772   -0.8313   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8029    0.7859   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5392   -0.6679    2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6986   -2.2851    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0564   -1.1414    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638034

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
193
158
17
90
46
83
45
157
60
20
122
72
3
180
194
115
126
171
14
209
162
13
114
129
64
7
163
104
16
29
66
73
136
10
200
111
36
142
2
21
49
87
81
96
56
57
202
4
167
5
26
156
174
165
51
8
206
120
93
25
23
101
210
179
164
18
95
44
19
113
43
42
76
181
119
153
38
82
6
117
35
128
15
188
33
105
154
161
134
121
118
77
88
176
30
146
32
63
127
80
9
31
124
39
79
130
68
50
34
116
37
48
159
27
160
55
74
132
172
70
91
192
148
140
98
59
22
11
97
190
137
208
12
62
102
84
169
123
24
184
191
185
28
69
133
75
61
143
203
168
150
138
144
152
67
204
58
170
86
89
40
92
177
141
71
197
47
94
145
135
207
173
201
110
52
65
53
187
205
155
195
139
54
186
103
147
189
108
199
100
41
183
125
109
107
178
166
99
78
112
196
85
131
198
175
106
151
182
149

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
11 -0.15
12 0.14
13 -0.15
14 -0.14
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 -0.29
21 0.14
22 0.42
23 0.66
24 0.06
3 0.14
37 0.15
41 0.15
45 0.15
46 0.15
47 0.15
48 0.15
6 -0.14
7 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 2 acceptor
1 21 hydrophobe
3 3 9 10 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0009BC5200000001

> <PUBCHEM_MMFF94_ENERGY>
52.0567

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 14996548569812049169
11386260 185 12035453843519293838
11991303 11 14057010455196862449
12516196 113 18412822478115053964
13073987 5 18130508526814047285
13533116 47 17846777387030123398
13668630 136 17749388157146948055
13673619 4 17821728338811785701
13685833 64 18408323285023590549
13885169 127 18335137554239979701
14251757 52 13758066429059506338
14251764 18 17132114650260110005
14729087 3 13183026207704491179
15183329 4 14129058084636368956
15419008 91 18041821987801279693
15510794 2 18334294280571819735
15716309 27 18272367581664875301
1754908 1 17917430969302458555
1754911 235 10737282464259532363
1818759 1 17749394763033704283
18335252 98 18409167710523538660
21150785 3 13767924624760242643
21267235 1 18187367632125225389
21315759 40 15791729694319559797
21623969 137 18201999906876377358
21781051 124 16950575406258165003
21792934 111 18343016697577858737
220451 1 17489582385429300924
22149856 69 18272657817969188144
22224240 67 17418373614990462743
22956985 138 16808957028827638610
23569943 247 17536588509320216674
23576562 1 10881984821593658459
246663 6 17749109993890735411
3004659 81 17822010900504600476
3178227 256 18410860984078629131
3383291 50 18187366549899358667
4340502 62 17560795542274550686
5104073 3 17988362546598624969
59682541 52 12540692601004676304
9962374 69 18339635763524670735

> <PUBCHEM_SHAPE_MULTIPOLES>
482.17
29.32
1.97
1.32
55.22
0.14
-0.71
-11.97
-10.67
-2.4
0.4
0.05
-0.15
2.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
961.301

> <PUBCHEM_SHAPE_VOLUME>
285

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
