NMPC 1472-Scopoletin (5280460)
  -OEChem-12162311003D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.9855    1.0701   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -0.7490    0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.9672    0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    0.6275   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -0.7817    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.5839    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -1.2246    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -0.3015    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    1.5153   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    1.0649    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -1.6971    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -1.2288    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    0.2127   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143   -1.0589   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -2.2857    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    2.5761   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -2.7614    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449   -1.9059    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    1.4886    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -1.3630   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.1835   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -1.8874   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280460

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 0.08
11 -0.18
12 -0.14
13 0.71
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.36
3 -0.53
4 -0.57
5 0.03
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 acceptor
6 1 5 6 11 12 13 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
005092CC00000002

> <PUBCHEM_MMFF94_ENERGY>
52.7942

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18268168512509547414
10608611 8 18337667619850911817
10967382 1 18409727339733841683
11132069 177 18411692197066840642
11471102 20 18410568487677851325
12032990 46 18411143536490984787
12932764 1 17458330944926466595
13221675 6 18408603630276339179
13296908 3 18336265746762338603
13380535 21 18265060308516443632
13571099 22 18343865536668143377
14115302 16 18114476586434629566
14325111 11 18337669818979487017
14911166 2 18409731716363623198
14993402 34 18337391547810943943
15196674 1 18410291449750387027
15219456 202 18339363070970076914
15536298 74 18342174505323241232
15775835 57 18337393841566222433
16945 1 18336256843178881538
17804303 29 18410859849584829302
18186145 218 18186794794629405527
20201158 50 18341895156023227631
20645477 70 18342736334021290215
21267235 1 18410582790225194355
21501502 16 18338794644959824351
2334 1 18265613375739456962
23402539 116 18200864080909476431
23402655 69 18341036464071373949
23463225 33 18408318882666248842
23552423 10 18188206623283307314
23559900 14 18412545401933693686
2748010 2 18337106890242270422
5104073 3 18410292553514804571
528886 8 18410285900362691851
63268167 104 18340492273717443425
69090 78 18343012307519375879
7364860 26 18271526515478699144
74978 22 18410575119070465507
8809292 202 18261397762412595139
93112 12 18411419526773301055
9709674 26 18266178516116065418

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
6.15
1.81
0.67
0.39
0.22
0.04
-0.52
0.95
-0.43
-0.02
-0.23
-0.08
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.448

> <PUBCHEM_SHAPE_VOLUME>
145.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
