NMPC 409-4-epipalustric acid (21635782)
  -OEChem-11112300343D

 52 54  0     1  0  0  0  0  0999 V2000
   -3.5011    1.6552   -1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -0.4171   -1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -0.6700   -0.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5507    0.4563    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0941    0.2356    0.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1221   -2.0253    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    1.8463    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -0.3834   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.1751    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -2.2890    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.0733    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.8567    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -0.7347   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.5437   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    1.2584    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    0.4224   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -1.1514   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    1.0967    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    0.1871    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    0.4525    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070   -0.5321    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    0.3811   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    0.4047    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -2.0538    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.8603   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    2.6513    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    1.9615   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -1.3964    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -1.2068    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -2.4383   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2325    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    2.4188    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    2.8905   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -0.9649   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    0.1995   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.5233   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.1241    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -2.2189   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371    1.2269    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    2.2903    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    1.0402    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.1252   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -1.9589   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    2.0646    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    1.4634    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249    1.7949   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -1.5488    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -0.5690    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.2201    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230   -0.6283   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013    0.6724   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    1.0626   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 46  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21635782

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
7
3
8
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
11 0.14
12 -0.14
14 0.14
16 0.66
17 0.14
18 -0.15
19 -0.28
2 -0.57
20 0.14
3 0.14
44 0.15
46 0.5
5 0.06
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
3 1 2 16 anion
3 20 21 22 hydrophobe
6 3 4 5 6 9 10 rings
6 3 4 7 8 11 12 rings
6 8 12 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
014A22C600000001

> <PUBCHEM_MMFF94_ENERGY>
58.945

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.61

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18273492377575238378
10906281 52 18271260321668547465
11132069 177 18411424998688126306
11315181 36 17917708020161874936
12011746 2 18411133649919140901
12236239 1 15051735295692253010
12403814 3 17240199936772045822
12553582 1 18413395323741677640
12633257 1 18408890637260546200
12788726 201 18268702810119510856
13140716 1 18340772666425932952
13214271 11 18341895211942068582
13224815 77 18273213118880766954
13675066 3 18060422451993492234
13862211 1 18342170073059384002
15196674 1 18341055133692887530
15209294 21 17702957928310385657
15375358 24 18342176661481330254
15788980 27 17095242523269192322
15880784 105 16200431369045790236
16945 1 18410300207173048305
17349148 13 18343577456190026104
17804303 29 18341337785543436920
1813 80 17386299752353239966
19784866 170 18341343223051122250
200 152 17489866042159570609
21267235 1 18340781436622556995
21421861 104 17970065548543482562
23402539 116 18273210876575860268
23493267 7 18040427785333742905
23559900 14 18340216189758496262
2748010 2 18268430324666969161
3004659 81 18040996216551689450
335352 9 18410857659193933901
34934 24 18410853231114202738
350125 39 18265062495092491459
5104073 3 18338800117275726576
9709674 26 18271813376143835142

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
10.53
2.01
1.26
11.73
0.15
0.19
-0.39
-0.04
-1.26
-0.24
-0.63
0.01
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.068

> <PUBCHEM_SHAPE_VOLUME>
244.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
