NMPC 1193-Lavandulol (5464156)
  -OEChem-12162302043D

 29 28  0     1  0  0  0  0  0999 V2000
   -2.9751    1.4161    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.4476   -0.0277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2256    0.5535   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    1.3852   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   -0.9895    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   -0.2580   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    0.0897   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -1.7366   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -1.5788    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -0.7746    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    1.4454    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.8160    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.2188   -2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    1.6034   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    1.0712   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    2.4085   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -1.2539   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -2.7542   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -1.8234   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.2300   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.0563    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -2.5984    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -0.9571    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -0.2900   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -1.7461   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    2.0149    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    2.0552    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    1.3302    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    1.7348    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  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 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5464156

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
33
26
18
20
21
34
29
10
24
30
3
14
13
5
12
32
15
9
19
8
27
28
1
4
23
17
22
31
7
11
16
6
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 0.14
17 0.15
2 0.14
21 0.15
22 0.15
29 0.4
3 0.14
4 0.28
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0053605C00000002

> <PUBCHEM_MMFF94_ENERGY>
14.1048

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 18270959047214043876
12932764 1 18200887286976466110
15775835 57 18262237703264676376
16945 1 18270394962840786388
17841504 4 18341886433551018696
18342897 137 18271252612165191798
18511873 20 18339359639586697616
19973954 147 18341891947962277768
20524608 308 18343300340568282255
20645464 45 18342181024751176860
20653085 51 16342315553365892145
20711983 138 18040996297264693474
20871998 184 18339371845794283431
21501502 16 18340204193265816396
21524375 3 18193277395265584381
23402539 116 17988066817200679709
23532345 11 18187362189958400512
305870 269 17908709423399671001
3248919 1 17968371368412077452
369184 2 18272932760200024775
528862 383 17242447209901204307
6333449 129 18343298163230658317
69090 78 18343577413514516975
8030462 33 18261678193912362214

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.98
1.83
1.14
3.36
0.06
-0.05
-0.2
-0.77
-1.1
-0.26
-0.32
0.24
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.416

> <PUBCHEM_SHAPE_VOLUME>
139.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
