NMPC 143-2(5H)-furanone, 4-methoxy-5-phenyl- (550512)
  -OEChem-10102316243D

 24 25  0     1  0  0  0  0  0999 V2000
    0.9694    1.5385    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -2.0330    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    2.2299   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    0.2641    0.9037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9541    0.1476    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.6903    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663   -0.0875   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    0.4672    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -0.2805   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    1.3486   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401    0.3585    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.3891   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -0.0696   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -2.8043   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    0.2016    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -0.4964   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    0.8038    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -0.5212   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864    0.6079    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -0.7183   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632   -0.1530   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -3.8580    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -2.5926    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -2.6814   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
550512

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.71
11 -0.15
12 -0.15
13 -0.15
14 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
3 -0.57
4 0.56
5 -0.14
6 -0.06
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0008667000000002

> <PUBCHEM_MMFF94_ENERGY>
31.4569

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18334576884365124518
107287 299 17967538990358789053
11031198 65 18335144227743217373
11578080 2 17700382850587843984
12119455 92 17896027914220375636
12326174 3 18041828554604885794
12932764 1 17775000206906210401
13538477 17 17847053402834219607
15279307 12 18201155550396780983
15375462 175 16486979505144382719
15775835 57 18272375312347934869
16752209 62 16917344819271574109
16945 1 18408890615832987344
1813 80 17911813379295936342
18186145 218 18338244880899172708
19422 9 18202287996092017871
19786989 88 18114179786766511197
20361792 2 18122899828840160886
20559304 39 17917985062405184443
20645464 45 17022896874333189585
20645476 183 18130785685596324999
20645477 70 18336538344585155855
20820808 20 18338799034548516664
21160774 45 17760652864016479259
21499 59 18264490770299682564
21524375 3 17825947306408177288
22112679 90 17632018550398093048
2255824 54 18411703171051478542
22802520 49 17896029941123114869
232386 152 17060042723209745399
23419403 2 17189040816331461102
23463225 33 17987517018136321159
23552423 10 18271801332960416047
23557571 272 16805616892694927067
23598291 2 18130236947309948941
23728640 28 15596372492243684771
25 1 18335427901875084772
2748010 2 18119828047160900538
53748568 43 18130794489952227309
6049 1 17531252695311842685
7364860 26 18343578517257925362
77492 1 17988926656477916129
8030462 33 18060131072563740537
81228 2 17255669803819582042
8272917 22 18340215081403368763

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.21
2.04
1.14
2.75
0.74
-0.1
-0.08
-0.76
-2.84
-0.12
0.65
-0.05
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.369

> <PUBCHEM_SHAPE_VOLUME>
150.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
