NMPC 961-Dendrolasin (5316534)
  -OEChem-12012313123D

 38 38  0     0  0  0  0  0  0999 V2000
   -4.6710   -0.4108   -0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    1.7449    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    1.7312    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    1.2422    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    0.4530   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -0.1028    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    1.3159    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -0.1791    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    2.1923   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -0.7351    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -1.7810    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.0253    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300   -0.4105   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -2.8802    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -1.9791   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -0.1757    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    1.8947    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    2.6058   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    2.0714    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    1.4033    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    0.5244   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    0.3537   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -0.2955   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -0.9137    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.9729    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    1.6674   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    2.0160   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    3.2653   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.7147    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    0.1682    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -0.5861   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -3.8388    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -2.9620    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -2.7055    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -2.8832   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -2.1021   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -1.1513   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738   -0.1459    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316534

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.28
10 -0.29
11 -0.28
12 -0.15
13 -0.01
14 0.14
15 0.14
16 -0.01
2 0.14
25 0.15
29 0.15
3 -0.28
30 0.15
31 0.15
38 0.15
4 0.14
5 0.14
6 0.18
7 -0.29
8 -0.18
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 9 hydrophobe
3 11 14 15 hydrophobe
4 2 3 5 10 hydrophobe
5 1 8 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00511FB60000000E

> <PUBCHEM_MMFF94_ENERGY>
11.7342

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

> <PUBCHEM_SHAPE_FINGERPRINT>
11118852 30 17704349970313646886
11595378 159 16271110154117835459
116883 192 18189894223340295620
12616999 72 17968104139831305684
13083527 12 18116698644195681234
13464513 79 18271810095195002806
13836976 161 18337676429161009212
14251717 144 18412543214961883738
14251757 17 17896301533601708149
14848160 33 18336261241273365611
15375462 189 18131350816965832033
15635459 17 18260550013061575618
15757776 16 18409731734144722978
17492 54 18116741624028280092
17818456 19 17628932140129853537
18186145 218 17749106699482196537
20369508 70 17703218615951312433
20645477 70 18413388747919562743
20671657 53 18261674753385082067
21250096 35 18060135423149418105
2255824 54 18129099107394504392
23557571 272 16805315574637064829
23596394 208 17968643961444172119
257057 1 17902786363219963626
2871803 45 18410015412365822948
3060560 45 18335423521467359508
33824 294 18410009961973138248
4990 188 17240480338376288409
5281201 14 17967813847292303621
53428517 54 18413107268547657931
543358 83 18338519612518479993
573450 72 17275388707624696609
59391676 29 18272373048810252148
59682541 52 18125126435277190869
81539 233 18261394507117177652
8272917 22 18411143553676076821

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.87
2.56
1.23
9.69
0.77
-0.27
1.86
-0.37
-3.48
-0.07
0.14
0.11
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.721

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
