NMPC 527-9-Methyl-Z-10-pentadecen-1-ol (5363327)
  -OEChem-12012303303D

 49 48  0     1  0  0  0  0  0999 V2000
   -8.3604    0.8171   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -0.8974    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -1.3019    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -1.9712    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -0.2538   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -1.5836    0.4392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6274   -0.5638    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070    0.4750   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611   -1.4163   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -2.6215    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499    0.1349    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.5543   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009    0.3518   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    1.6831   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0440    1.1686   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    2.6199    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    3.9134    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -0.7301   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    0.0531    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -2.2515   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693   -1.4784    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.9196    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -2.1508    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    0.7105    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -0.1182   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -0.6416    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -0.6337    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -1.5497   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    0.5219   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466    1.4663    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -2.0539   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.7418    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -3.6013    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -2.3330    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -0.8544   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375    0.0618    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -0.4996   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    0.5342   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -0.1195    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    2.1911   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    1.5028    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232    1.2155   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8180    2.1662   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763    2.1021    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327    2.8608    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    3.7095    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    4.4777   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    4.5429    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3753    0.7946    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  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
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5363327

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
17
54
191
9
111
58
25
5
34
89
65
80
93
2
16
213
210
20
100
170
105
19
64
46
196
31
99
107
75
7
163
153
30
52
74
177
92
45
62
160
29
175
166
73
179
13
135
109
186
199
130
47
146
159
102
12
84
23
158
6
60
71
205
91
195
22
18
184
61
194
122
113
207
81
187
173
97
67
27
215
10
162
216
24
77
79
85
168
95
126
198
37
49
190
176
88
165
154
33
3
150
72
149
32
63
139
185
1
167
15
96
140
171
123
114
68
203
59
21
110
181
112
116
4
200
86
172
35
128
48
188
51
106
83
76
132
133
178
156
41
40
101
87
214
155
36
28
202
43
70
90
39
53
211
14
57
50
104
142
147
129
164
145
42
161
180
11
115
169
143
218
127
189
138
38
66
217
206
148
125
208
134
212
144
26
55
152
174
120
121
98
124
136
44
118
108
192
103
69
151
197
141
182
117
204
78
201
157
56
209
94
131
193
119
137
183
82

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 -0.29
13 0.14
15 0.28
31 0.15
37 0.15
49 0.4
6 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 17 hydrophobe
4 12 13 14 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051D67F00000008

> <PUBCHEM_MMFF94_ENERGY>
5.8248

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 18271812294271136113
11211813 74 18408880712641482805
11858739 19 10231756669787442259
125118 31 17895194334525771653
13533116 47 17895474713552793499
13551218 46 8574713490502902601
13955234 65 18115021896741725370
14251732 16 18334018311521785851
14251757 52 18341894074519650649
14461889 52 17313115176367004499
14528608 73 18411983563738609183
14598715 104 17458894961055625853
16079462 125 17748821904790970287
18335252 114 18343867693427366318
20281389 69 18040998385409713237
20397935 70 8646771092603192276
20554085 129 16732696156665976417
20812841 46 18186795851898288042
21049683 118 17749660887296419330
21344244 78 18192977233281990530
21475661 188 18266178525513004636
25122255 55 11455885897636645653
3472631 163 18343866644775169383
34797466 226 18131638863812204991
445580 126 18412818106038670680
5104073 3 17967816054826580939
5312510 48 18342176704067441825
56616090 13 18339359789989862530
57091435 61 18339076102968123912

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
18.86
3.34
1.04
44.21
2.86
0.17
12.32
1.71
-7.63
-1.38
-1.32
-0.18
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.311

> <PUBCHEM_SHAPE_VOLUME>
220

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
