NMPC 076-(Z, Z)-farnesol (1549107)
  -OEChem-10072302073D

 42 41  0     0  0  0  0  0  0999 V2000
   -2.1846    3.0560   -1.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.5570    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -1.4089    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -2.6076   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.8493   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -0.5546   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -2.5295    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    0.2195    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -3.8434   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    0.3829   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.5904    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -0.2865    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    1.5403    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    2.2059   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    2.4782    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    2.1635    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -1.0147    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -2.0646    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.8028    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.5982    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -0.4620   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666   -1.6569   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.0954   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -0.0016   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -3.3751   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -4.5753   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -4.3350    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -3.5776   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    0.0112   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867    0.5238    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -0.9704    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -0.8221    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    2.2223    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    1.5132   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    2.8272    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    2.6514    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    2.0312    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    3.4438    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    2.9581   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    2.5947    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    1.4231    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    2.4918   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  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 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549107

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
50
47
18
502
106
154
144
490
101
481
461
201
301
298
114
497
322
429
403
66
45
91
249
14
350
118
240
472
89
516
141
21
77
198
92
416
358
20
61
427
54
176
491
286
67
414
517
269
5
345
174
390
58
111
137
120
93
149
19
519
503
143
13
449
510
119
151
236
30
159
173
384
275
359
274
17
244
80
509
250
32
177
304
96
86
206
208
38
31
43
44
63
68
392
65
352
12
355
263
420
88
272
69
306
117
215
4
22
248
162
361
188
109
227
543
402
28
464
62
342
291
40
2
179
37
126
266
112
265
51
34
524
129
289
76
419
55
226
320
82
136
378
261
528
42
56
3
53
511
406
515
207
35
7
39
523
27
165
33
94
222
158
191
90
317
8
196
377
140
425
130
79
245
435
318
237
9
242
323

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 -0.28
12 0.14
13 -0.29
14 0.42
15 0.14
16 0.14
2 0.14
25 0.15
29 0.15
3 0.14
33 0.15
4 -0.28
42 0.4
5 0.14
6 0.14
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 9 hydrophobe
3 11 15 16 hydrophobe
4 2 4 6 10 hydrophobe
4 3 5 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017A33300000001

> <PUBCHEM_MMFF94_ENERGY>
13.3271

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337104665755218351
11715629 250 18411136909509310975
138480 1 17980201885609038754
14026960 21 18409173199149053019
14250199 8 18196647394114947487
14251745 187 18198898300258956688
14466204 15 18337666392176126194
17041 50 17690848860835966047
20621476 13 18121485861176598628
20671657 1 18341057302419802582
20681677 76 18119810214594064967
21524375 3 18410015446367501842
22182937 141 18126858319734301146
23590187 86 18340769342173876096
238 59 18122033465390836653
3524813 1 18412267250354471328
44154327 71 18189628304776945749
5939293 188 17834106451253189186
7364860 26 18268716017328483894
8050 44 18336825286690880045

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.41
4.48
0.94
0.4
1.87
-0.11
-5.37
1.47
-1.76
-0.9
0.23
-0.29
1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.802

> <PUBCHEM_SHAPE_VOLUME>
203

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
