NMPC 1304-Nerolidyl acetate (5363426)
  -OEChem-12162306193D

 47 46  0     1  0  0  0  0  0999 V2000
   -2.8152    0.3117    0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    0.4294   -0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.2159   -0.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5755    0.1150   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -1.0522    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517    1.5184   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -1.0635    1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -1.6854    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -1.0285   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -1.6839    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -0.5494    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -2.4746   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    0.7922    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676    0.4132    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -1.2325   -2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    1.7573   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    0.5043    2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    1.6506   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    3.0620    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    0.0513   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    1.0455    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   -2.0130    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -0.9536    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    2.3880   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    1.5702   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    1.6513   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -0.5060    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -2.6483    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.5966    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -1.8734   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -0.6784   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279   -0.6203    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -2.3300   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -3.5438   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -2.1857   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    0.9906    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -0.4670   -3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -2.1859   -2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    1.3944    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -0.3971    2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8774    0.5844    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.6654   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    2.3807   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    1.8631   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    3.8960   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    3.2090    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969    3.1050    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  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
  4  5  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 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  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>
5363426

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
142
231
76
120
182
81
54
289
184
169
260
77
199
75
141
208
254
264
132
259
191
94
201
58
277
212
253
223
175
244
242
25
256
137
189
70
280
269
293
240
85
195
183
63
237
294
166
281
226
200
290
233
90
236
105
4
205
209
239
261
285
44
110
39
93
177
291
61
12
284
55
246
210
178
15
67
286
238
7
163
274
131
14
88
217
204
116
203
270
103
232
162
118
248
225
194
187
273
155
173
168
171
252
2
154
235
69
152
227
185
117
262
80
265
13
271
113
243
138
86
287
160
158
21
245
32
268
251
279
220
215
119
6
198
104
179
188
218
82
267
258
216
91
59
263
46
62
60
101
109
186
84
161
181
165
53
222
83
140
241
33
27
99
288
250
42
234
153
202
207
247
148
20
283
143
249
197
159
36
230
278
45
126
211
151
125
52
133
95
65
257
111
228
130
180
57
30
102
150
100
221
156
73
5
292
135
282
31
115
127
139
10
145
214
89
275
206
266
149
134
78
19
174
164
18
22
124
72
229
38
68
17
157
48
107
144
196
190
193
114
74
50
40
51
24
121
71
172
136
170
255
224
97
272
8
87
176
98
16
9
112
23
219
122
11
26
43
128
29
66
192
146
79
1
123
129
108
213
64
35
28
37
34
276
41
96
167
47
106
147
92
56
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.14
11 0.14
12 0.14
13 -0.29
14 0.66
15 -0.3
16 -0.28
17 0.06
18 0.14
19 0.14
2 -0.57
27 0.15
3 0.42
30 0.15
36 0.15
37 0.15
38 0.15
5 0.14
7 -0.29
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 16 18 19 hydrophobe
4 8 10 11 13 hydrophobe

> <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>
0051D6E200000003

> <PUBCHEM_MMFF94_ENERGY>
31.3982

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

> <PUBCHEM_SHAPE_FINGERPRINT>
10615611 76 17844556373294473825
11045977 3 17822018588037170051
11545043 162 15647325304536484026
12633257 1 18114451332306413042
13134695 92 18189041033204370742
13583140 156 17969496005519692963
14251764 3 16370718236191522706
14251764 75 18049737496500412456
15342168 16 18261964040965423773
15806764 133 18119257155438474229
17834072 33 18341890818733850123
18186145 218 18113893866857618122
19752476 56 17774445009548626536
21033648 29 16950829367373410820
23227448 37 18409445903612563271
23557571 272 15936683779528623247
23559900 14 14779819395822469779
3060560 45 18272373040927524446
474 4 18409447016151205922
49207404 50 17676780871551018736
5281201 14 18264770969750058646
633830 44 18270126849845184172
6913067 236 16298660689910275819
7495541 125 17530689788382155514

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
10.18
2.54
1.73
4.15
0.69
0.43
2.56
-2
-3.34
0.35
1.77
-0.15
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.363

> <PUBCHEM_SHAPE_VOLUME>
231.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
