NMPC 1588-valerianol (9859337)
  -OEChem-12162311453D

 42 43  0     1  0  0  0  0  0999 V2000
    2.8769    0.1356   -1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.3277    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4603    0.7419   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -0.1658    0.3894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0246    1.1591   -0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1529   -1.1764    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -1.6258    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -2.0898    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    0.2832   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    0.5484   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.6043    1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -0.8845   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -1.6899   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    2.6486   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835   -0.5758    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    1.7592    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    1.7714    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.7553   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -0.0877    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    1.1098   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -2.2931    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -1.7626   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -2.1240    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -3.1207    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    1.1430   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643    0.5675    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    1.6469    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.3949    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -0.0102    2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.8780   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -1.3757   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -2.7629   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    3.1262   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    3.1760   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    2.8081    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -0.1704    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -0.6157    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -1.5951   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    2.4215   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    2.0394   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    1.9861    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.4163   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  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
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 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>
9859337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
13 -0.29
2 0.14
32 0.15
42 0.4
6 -0.28
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 15 16 hydrophobe
6 2 3 4 6 7 8 rings
6 2 5 6 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0096710900000001

> <PUBCHEM_MMFF94_ENERGY>
40.7816

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.391

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18263067834623067506
10608611 8 18412258450135280296
10756046 5 18197210343846842351
10967382 1 18193553595631812013
11132069 177 18342731944543354642
11206711 2 18412263951877318031
12173636 292 18268705022518038149
12403260 363 18337098021525363224
12423570 1 17612288776616230259
12491281 212 18260833639901238897
13024252 1 17676491665928398691
13299463 15 18342735230277751531
13380535 76 18335980891620239058
13764800 53 17822869657191920891
14614273 12 18411699859525918879
15442244 35 18192423066019542130
15775835 57 18337393751092152508
16945 1 18411973672423521675
18186145 218 18272092686261784648
192875 21 18335408102175921292
200 152 17632574972185899006
20361792 2 14189571927315892610
20510252 161 18340770450085365729
20645476 183 17677905702243437838
21501502 16 18264763264373033723
21524375 3 18187646838689108762
2306618 200 18272375252070459745
2334 1 17833270096629643595
23402539 116 18339066155591231660
23419403 2 17411339127941731315
23463225 33 18260822657891480618
23557571 272 18054236693801362302
23559900 14 18343575270616181480
238 59 15659119507780145085
2748010 2 17907011038696101251
3286 77 18336536171183666780
353137 74 18335692832822205691
474 4 17530970141997835829
5262128 65 17631754732475301196
528886 8 18334847342692822083
58051976 378 18341323397233975941
69090 78 18343295981076230415
7364860 26 18195523688694105086
74978 22 18187652452775704526
9709674 26 18413110567441783270
9981440 41 17538283235012167552

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.12
2.22
1.08
2.98
0.37
0.22
0.73
-1.35
-0.85
0.05
-0.02
0.08
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.266

> <PUBCHEM_SHAPE_VOLUME>
186

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
