NMPC 206-2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]benzene-1,4-diol (5281857)
  -OEChem-10132317013D

 40 40  0     0  0  0  0  0  0999 V2000
   -0.6502    0.8506   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -0.7237    1.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.0408    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    1.6208    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -0.3506    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    2.1042    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.5248    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.0406    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -1.3957    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    2.3843   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -2.1781   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    0.4703   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    0.6502    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.3319    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.5119   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -3.2067    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.0753   -1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -0.9128   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.9901    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    1.7286    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -0.6490    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -0.2981   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    2.7660    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    2.7681   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    0.9834    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -1.5226    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    3.3714   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    2.5172   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867    1.8503   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    1.1016    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -0.9736   -2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -2.9551    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -3.2670    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -4.1966    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -1.0845   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -2.2736   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -2.8173   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062   -1.6787   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    0.3352   -3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -0.2196    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 39  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  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  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281857

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
453
410
153
204
561
529
59
732
111
319
250
190
112
31
663
37
11
710
425
142
109
119
497
138
650
628
140
33
601
469
210
448
446
264
490
78
101
148
181
541
130
479
452
507
305
95
46
193
348
26
127
221
115
743
10
114
281
122
328
36
266
90
510
88
701
549
17
129
334
284
741
126
273
231
576
578
38
629
538
2
639
253
396
703
568
302
41
374
361
512
79
474
93
442
674
275
441
640
7
160
465
47
216
156
215
159
28
52
665
430
24
252
372
91
201
145
15
345
3
212
744
261
622
560
256
48
227
289
306
317
207
147
525
4
678
623
108
341
276
43
42
128
152
413
22
5
526
82
72
455
487
232
355
67
488
80
163
32
44
368
736
35
146
656
13
185
324
51
574
676
189
323
521
14
188
214
6
711
171
330
699
222
456
248
325
563

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 0.14
11 -0.28
12 0.08
13 -0.15
14 0.08
15 -0.15
16 0.14
17 0.14
18 -0.15
2 -0.53
25 0.15
26 0.15
3 0.14
30 0.15
31 0.15
38 0.15
39 0.45
4 -0.28
40 0.45
5 0.14
6 0.28
7 -0.29
8 -0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 10 hydrophobe
1 2 donor
3 11 16 17 hydrophobe
4 3 4 5 9 hydrophobe
6 8 12 13 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0050984100000001

> <PUBCHEM_MMFF94_ENERGY>
30.7988

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18196097857022430410
11067466 332 18336274487405687014
12553582 1 18343017800513645544
12596599 1 17917993871188358647
12633257 1 18409163328992544746
14178342 30 18196361534077075712
14251705 54 18337390431346358946
14251757 17 17756952685640792333
14251757 5 16397483317341025990
15209289 33 17988074608234223328
15375462 189 18131629002108604320
15635459 17 18335130969210992155
19433438 48 17916850370631877506
20442098 301 17917425372257944800
20645477 70 18262784281092987077
21427221 339 17559414482202036931
22445834 79 18131629002098009025
2255824 54 18126847333340222848
23557571 272 16515399690210105669
238 59 17902752483948091078
5262128 65 16370736893751087548
5282274 181 18047490081784701979
6287921 2 17775007856032357918

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.48
2.98
1.6
2.25
1.2
-0.51
1.24
1.79
-2.52
-0.07
0.77
0.05
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.976

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
