NMPC 1660-γ- Palmitolactone (97747)
  -OEChem-12162313063D

 48 48  0     1  0  0  0  0  0999 V2000
    5.2592   -0.8353   -0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609   -2.1990    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    0.5448   -0.4117 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7927    1.0694    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    0.3246   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    0.8792    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    0.1117   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    1.2289    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    0.6929    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -0.0464   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    0.5194    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3802    0.1721   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -0.2655   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423    0.2438    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916   -1.0939    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5517   -0.5261   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8860   -0.0078    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0866   -0.8128   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620    0.6110   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    0.9455    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.1416   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.4114   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -0.7433   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.8154    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    1.9406   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -0.9448   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    0.1533   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    1.4430    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504    2.1686   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    1.7493   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.6634    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -0.0046   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -1.1057   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718    0.4775    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    1.5743    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8134    0.1998   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597    0.2503    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290   -0.2145   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922   -1.3239    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3281    0.1768    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525    1.3059    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5623   -0.4678   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444   -1.5865    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8625   -0.0236    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0179    1.0386    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0068   -1.8567    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0103   -0.3984    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1642   -0.7924   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97747

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
203
2
144
58
111
40
109
136
22
101
16
148
50
215
35
86
49
12
95
133
53
141
102
47
3
159
11
62
18
44
140
151
139
5
211
96
98
138
143
162
32
184
81
45
61
207
116
54
7
119
72
181
26
68
155
33
213
21
174
153
71
4
164
34
28
77
66
198
130
73
65
145
43
214
31
201
6
147
212
25
19
103
132
63
166
137
192
30
210
196
20
194
91
113
135
9
13
161
48
38
126
142
82
100
195
171
94
104
23
118
112
191
15
97
8
29
129
190
150
216
99
187
146
10
36
107
57
70
59
55
76
178
169
134
204
52
42
85
160
127
110
27
131
46
106
74
152
88
64
163
14
157
93
56
125
114
41
78
51
167
90
175
205
80
92
154
173
156
121
75
176
39
165
180
69
87
24
108
128
117
149
89
60
105
79
189
115
17
179
186
158
182
188
193
202
123
209
37
185
177
168
172
208
84
120
124
197
83
183
122
170
200
199
67
206

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.06
15 0.66
2 -0.57
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 18 hydrophobe
1 2 acceptor
5 1 3 8 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00017DD300000001

> <PUBCHEM_MMFF94_ENERGY>
2.3764

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18335981965335968635
10299344 5 18343582949759087775
11638347 137 18341897376600434479
13533116 47 18341330016686005282
13885169 127 18334294241569181749
14123256 10 14779263120648808261
14202775 3 18334581274682577267
14216079 64 18260829280646440558
14251764 18 18131635582172418785
14251764 46 18410573998036366017
14428016 248 11458423514939749015
14617042 71 10807638018102656730
15461852 350 13334744548851448889
15510794 2 17676490570442739306
155225 1 9367338242123757794
15690457 1 18341891900933778967
15716309 27 18343863325102786573
16120349 18 18338515347621872748
20165401 70 18270960142558409742
20621476 8 18040713667648265605
20735858 18 16917068854242129541
21095086 128 18408039624689325843
21130991 4 17532082801613217442
21150785 3 11963389648411121197
21315763 28 18411419518959099185
21362267 20 18339642352443865939
21362267 313 16128108732797903491
22224240 67 13110963124139547325
23035841 295 18202563990906541807
232437 2 18412545436594170847
23521765 1 18342176683230401869
246663 6 17676207974869875953
28498 318 18261109664896559013
33532 11 18335137574939369074
33684 2 18409729569523468721
4325135 7 11530480030159864691
5283156 175 18411139130223661277
5758199 1 12607407689523521077
59682541 35 13254795755312660951
67123 10 18411701010751396365
8209 1 11674875602749686797

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
33.1
1.22
0.67
44.52
0.44
-0.01
9.69
1.26
-2.55
0.12
0.07
-0.01
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.054

> <PUBCHEM_SHAPE_VOLUME>
223.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
