NMPC 1031-Ethyl geranate (5317247)
  -OEChem-12162302443D

 34 33  0     0  0  0  0  0  0999 V2000
    3.0942    0.0874    0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    0.7505   -1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -2.0057    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -1.4788    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.2262   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -0.0499    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    0.9891    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -1.2533   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.5616    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    2.3579    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    0.9257   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.1766   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    0.7394   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    0.5490    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -3.0580    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -1.9942    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -1.6375   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -2.0913    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    0.1340    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -1.2861   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -2.1569   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -0.3864   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -0.5827    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    2.3707    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449    3.0707    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    2.7081    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -0.0704   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    1.2519   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    1.5914   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    0.3029   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    1.8083   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    1.0361    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028    0.9645    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303   -0.5161    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
M  END
> <PUBCHEM_COMPOUND_CID>
5317247

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
321
490
517
28
33
18
90
479
290
315
363
453
70
53
281
165
431
95
14
232
83
26
230
35
377
210
47
20
10
100
433
280
334
390
300
119
248
449
246
341
271
19
157
421
400
130
11
48
353
152
510
56
93
99
365
4
120
29
78
44
462
21
2
553
12
439
288
7
316
45
32
64
314
79
22
473
3
54
17
356
320
183
8
197
342
6
343
312
9
265
258
16
443
229
452
13
346

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.14
11 0.14
12 0.71
13 0.28
19 0.15
2 -0.57
23 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 7 10 11 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0051227F00000001

> <PUBCHEM_MMFF94_ENERGY>
18.599

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.318

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 10881698905188376881
11046707 91 8286199444076388673
11127187 94 10591762022639050905
11543360 7 10663826286761416554
12119455 92 17917991668281066126
12251169 10 17458347459107485147
124424 183 18060137669770683474
13296909 8 18040998483629776943
13675066 3 18339646736992246210
14123255 352 18411979182882529568
14251732 17 18129383713760413758
14251758 9 18336823096848643242
14251764 75 17411632294226539345
15061688 2 17604979318305313357
15209294 21 18113894970642737594
17834072 32 18410860936460053361
17834072 8 18411986823919434838
18186145 218 17274559662497730382
20112054 60 18342182180319081425
20645477 56 18202012061290939819
20645477 70 16629981966437087598
20871999 31 12175629430314505947
21061003 4 13262675988775810599
21524375 3 18335422357278092459
21713013 43 14691984974505723381
2306618 200 17822282531289655047
23402539 116 18338795749368351935
23402655 69 13398371048207942234
23532345 12 18114464569305818308
23557571 272 18200880677154023575
23559900 14 18272098171763138358
23590187 49 18341054012986232177
305870 269 18187929434842668643
4175511 318 17774726462474973926
528716 315 12175626170080750455
53428517 29 18334293201875450456
59345606 45 13182737078267799584
603831 33 12463301267064167022
6430166 295 18334857221122721704

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.02
1.96
1.24
10.15
0.08
-0.42
5.34
1.53
-2.16
0.31
-0.39
-0.04
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.177

> <PUBCHEM_SHAPE_VOLUME>
172.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
