NMPC 754-Chrysophanol (10208)
  -OEChem-12012309153D

 29 31  0     0  0  0  0  0  0999 V2000
    2.0123   -2.7748   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -2.4151    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    2.8982   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.2270    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.7994   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -0.5891   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -0.3168   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0716   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -1.1979   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    1.6805   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    1.3637    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.4132   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    0.5388    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.8466   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    1.8957   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -0.0564    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    1.3291    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.1412    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    2.4433    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424   -1.4825    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    2.9787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -0.4870    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134    1.9692    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    2.1000   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    1.3049    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947    0.4902   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -3.1507   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -2.7125   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10208

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 0.4
11 -0.15
12 0.08
13 -0.14
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.14
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.45
29 0.45
3 -0.57
4 -0.53
5 0.09
6 0.09
7 0.09
8 0.09
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
6 5 6 11 12 13 15 rings
6 5 6 7 8 9 10 rings
6 7 8 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
57

> <PUBCHEM_CONFORMER_ID>
000027E000000001

> <PUBCHEM_MMFF94_ENERGY>
59.968

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409157835681607603
10411042 1 17257653851357525250
10493431 412 18341623568715496841
10498660 4 18410014316880403660
10608611 8 18410571751795051869
10616163 171 18411140272331696615
10863032 1 18341049635855004801
10967382 1 18338797814571731815
11132069 177 18410570682332390504
11471102 20 18410852140318980156
12236239 1 17822006562851537564
12403814 3 17603299362626201557
12954195 1 17986132729314017828
13132413 78 18412545443875967197
13140716 1 18265901250412773691
13221675 6 18411418435925285438
13380535 76 18409448098472629202
138480 1 17834113048576572642
14790565 3 18338247075453939596
15196674 1 18410856538175502598
15442244 35 18122624946748759626
15536298 74 18342458097718750862
16945 1 18266741474869989125
193761 8 17834114139133788261
19591789 44 18267304416270561508
200 152 18059568118463123101
20510252 161 18271808994955595920
20739085 24 17905076688658653161
21267235 1 18410583889346328047
21421861 104 17898003543188694898
21501502 16 18339077090535833938
2334 1 18410855456002058019
23366157 5 18041565711682075658
23402539 116 18342167908242756412
23463225 33 18337110072797244981
23559900 14 18270115687631369902
238 59 16165491913030388229
2748010 2 18411139104237449863
3312278 4 18412829087879636537
335352 9 17906452125842886541
34934 24 18410568470645538693
350125 39 18193843866976130841
4409770 3 16022811536436954438
474 4 17603874454884691684
5104073 3 18410293588306517274
53812653 166 18342454854802385576
7364860 26 18269556040312574950
8809292 202 18334299755542110523
9709674 26 18411705374137761686

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
7.28
2.72
0.6
1.72
0.51
0
-1.12
0
-0.19
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.541

> <PUBCHEM_SHAPE_VOLUME>
190.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
