NMPC 641-Benzenedicarboxylic acid dimethyl ether (8441)
  -OEChem-12012306383D

 24 24  0     0  0  0  0  0  0999 V2000
    3.5347    0.7895   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -0.7895   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -1.4962   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    1.4962   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.1884    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    0.1883    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    1.1027    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.2911    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -1.2911    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -1.1028    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    0.3848   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.6687   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.6685   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    1.9873    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    2.3057    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -2.3057    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -1.9873   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    0.1447   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    0.1451    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878    1.6755   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879   -1.6752   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962   -0.1446   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -0.1448    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 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>
8441

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
4
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 0.63
12 0.63
13 0.28
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.43
3 -0.57
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
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>
1

> <PUBCHEM_CONFORMER_ID>
000020F900000002

> <PUBCHEM_MMFF94_ENERGY>
42.2317

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18408600375012648301
11471102 20 18410007728126005046
11806522 49 18410009979121521199
12032990 46 18411704253135206743
124424 183 9151173151699711063
12932764 1 16844995853855752207
13380535 76 18409168835499203386
13690532 89 18408885126733076531
14123238 8 18410575106137915404
14325111 11 18410573959386961088
14993402 34 18410855481602998431
15196674 1 18410573946496745477
15536298 74 18341895156534729134
18186145 218 18114744828516705342
18522853 276 18412546518092336809
193761 8 17762337324240207875
200 152 18201712964864844621
20510252 161 18272090457042013033
20645477 70 18341613659993940198
21267235 1 18410583889467712318
22485316 2 18408601448612118895
23402539 116 18342731935932321213
23402655 69 18341043039407795637
23463225 33 18336827498509451094
23559900 14 18340767027809093054
366044 4 18410011061089536258
449060 50 18341330076240618700
4990 188 17988652874093575046
5104073 3 18410575037418439632
537710 114 18410298038156736444
69090 78 18272649082090000023
8809292 202 18187369891315238835

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
8.75
1.45
0.59
0
0
0
0
0.01
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.104

> <PUBCHEM_SHAPE_VOLUME>
150.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
