NMPC 565-alepterolic acid (13858188)
  -OEChem-12012304013D

 55 56  0     1  0  0  0  0  0999 V2000
   -4.7988   -2.6692    0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -1.6322    1.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630   -1.1113   -0.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0729   -0.3436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6048    0.4440    0.4273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9421   -0.3558    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    0.6688    0.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1941   -1.6032   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -1.8752    0.3724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7473    1.9797    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -2.3784   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    0.2061   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    2.7061    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    2.1825    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.1521   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788    0.0426    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -0.0621   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    0.8099    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    3.0244   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    0.3151    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    1.0862   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -0.7016    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -1.1555    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    0.2653    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    0.4489    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.8035    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -2.0154   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -2.0694    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973    2.3410    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    2.2730   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -2.3461   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -3.4419   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.3456   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    1.2647   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.1088   -2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.5701    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245    3.7828    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -0.9316   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.3362   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940   -0.5554    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916    1.0869    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691   -0.0931    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    1.0117   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -0.4760   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -0.5091   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    0.5204    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    1.8974    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -2.5646    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    2.7078   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    4.0905   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    2.1088   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    0.6075   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469    1.1971   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694   -1.2240    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867   -1.9445    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 48  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13858188

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
13
4
11
15
12
7
8
3
14
6
5
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
13 0.14
14 -0.28
18 0.14
19 -0.3
2 -0.65
20 -0.28
21 0.14
22 -0.14
23 0.71
3 -0.57
48 0.4
49 0.15
50 0.15
54 0.15
55 0.5
7 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
3 2 3 23 anion
3 6 16 17 hydrophobe
6 4 5 6 8 9 11 rings
6 4 5 7 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00D3758C00000001

> <PUBCHEM_MMFF94_ENERGY>
81.8697

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.741

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17199079448463064056
11045515 52 17894910724354618876
11315181 36 18333450928813656536
11578080 2 17170384110005626295
12011746 2 18411128126833914781
12107183 9 18340779173712869161
12166972 35 17822295716427654486
12236239 1 17967819331923205868
12553582 1 18335690650646464826
12633257 1 18130798862017944737
12760667 363 18342735208671091702
12788726 201 18270697419049671280
13140716 1 18269844288589621369
13167823 11 18334858316587477410
13288520 33 18410293601096433667
13862211 1 18342454876672789383
14251764 30 17749398112649460907
14420673 8 18341338794834715266
15042514 8 18412548682439602801
15463212 79 9943521877850687844
16945 1 18411142454987355789
17349148 13 17774729782864346117
17492 89 18050566545552814419
17804303 29 18201442527316132025
17857418 61 18408037391053182978
1813 80 17822565122567862252
18927931 339 18342744000616969807
19784866 135 18413385432394727656
200 152 17676489428182093064
21033648 29 16128389159132447337
21267235 1 18409738360662192802
21403212 168 18129953278512234065
22182313 1 17345205415028821900
22950370 63 18336833082056522200
2297311 6 18342748390521692244
23198884 109 14634869712822743060
23402539 116 18343577426204441381
23522609 53 18120971440037971360
23557571 272 18059584529628269132
23559900 14 18339634650384849016
3004659 81 18186236247645313902
312423 11 18409457994525893044
335352 9 18411136935933294677
351380 3 18187081750343355106
4214541 1 18411419475750651648
4409770 3 18262510374218437021
5104073 3 18130231565779224953
559249 180 18262513676694151512
59755656 215 18339923701657327199
7970288 3 18339358690078022642

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
12.9
2.83
1.14
18.68
0.72
-0.25
-8.59
1.47
-1.42
0.19
-0.09
0.04
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.206

> <PUBCHEM_SHAPE_VOLUME>
262

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
