NMPC 1597-Z-(13,14-Epoxy) tetradec-11-en-1-ol, Acetate (5363633)
  -OEChem-12162311483D

 47 47  0     1  0  0  0  0  0999 V2000
   -7.4323   -2.5523   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259   -0.8845    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5091    0.6849   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    0.4477   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    1.5179   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344    1.0580   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    0.9037   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.0162    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276    1.9818   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    0.6014    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891   -1.4731   -0.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5489    1.4103   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7633   -1.4096   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -0.4395    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242   -0.5606    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108    0.7143    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456    0.1413   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1276   -0.4715   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0450   -1.6540    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -0.0677    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -0.3055   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    2.2597    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941    2.0474   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    1.5911   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    1.7963    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    0.1793   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    0.3535    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761   -0.5676    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -0.7395   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    2.5377   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    2.7058    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    1.2924    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    1.1974   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695   -1.6619   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6626    0.7603   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2539    2.2388   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7010   -1.5171   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5762   -0.7830   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -1.1690   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -1.0180    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608   -0.9673    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    1.2896    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481    0.6828   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0085    0.8452    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -2.3328   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0823   -1.3137   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088   -2.1662    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  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 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  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 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5363633

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
11 0.09
12 0.14
13 -0.05
15 -0.19
16 -0.29
17 0.28
18 0.66
19 0.06
2 -0.43
3 -0.57
34 0.1
37 0.1
38 0.1
41 0.15
42 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0051D7B100000001

> <PUBCHEM_MMFF94_ENERGY>
8.9426

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18410576167871128681
12091667 2 17022626343134024809
12838863 1 17845083164868133751
14142895 15 18261960756212611860
14178184 131 18059570356099796351
14202775 3 18270685260984180878
14251764 18 17675924283716440770
14251764 46 17561081393707111757
14344974 204 17987799756161368471
14428016 248 12463563011615527330
14429380 56 16153431675475831004
14671636 106 18340205301293577679
15510794 2 17917431986729185661
155225 1 8790895082164614895
15690457 1 18408321086554313818
15716309 27 18273495702418157749
1754908 1 17846773006142545410
195137 175 8862942788253741694
21095123 145 17346598607550373429
21150785 3 17240480312426876636
21304253 13 10375863078438929898
21315763 28 18408604743401089932
22224240 67 16950566571858388432
232437 2 18409450264090954402
328311 84 18059856152034307560
33532 11 18334857165853032698
59682541 35 17846776326099159970
5969126 39 17022616460334955133
67123 10 18409449190037868100
8209 1 18041282076547616820

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
32.51
1.94
0.77
40.27
0.59
-0.07
18.21
0.36
-3.85
0.23
-1.1
0.04
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.95

> <PUBCHEM_SHAPE_VOLUME>
232

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
