NMPC 018-(1,2 benzenedicarboxylic acid dibutyl ester (3026)
  -OEChem-10062318493D

 42 42  0     0  0  0  0  0  0999 V2000
    0.2543   -1.3257    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    1.3244   -0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    0.3910    2.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.3919   -2.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -2.7400    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    2.7410   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -2.4224   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.4249    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -1.5804    1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    1.5808   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -0.1464    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.1466   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -3.5660   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    3.5692    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -0.3086    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    0.3055   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -0.2931    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    0.2925   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -0.1471    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    0.1458   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.9728    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -3.6293    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    2.9735   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    3.6298   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.5148   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -2.2309   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    1.5174    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    2.2336    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -1.8455    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.6847    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.8431   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.6824   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -4.4836   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -3.3167   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -3.7660   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    4.4867    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    3.3209    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    3.7690    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.5228    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    0.5219   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -0.2616    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150    0.2597   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3026

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
15
49
36
27
43
14
16
39
59
57
26
11
60
58
25
32
50
23
3
51
13
2
30
9
66
54
19
70
42
38
63
22
24
45
29
41
64
6
61
67
44
68
31
53
46
48
10
40
47
17
28
35
69
56
62
20
21
34
52
12
37
33
5
8
55
18
65
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.28
11 0.09
12 0.09
15 0.63
16 0.63
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
3 -0.57
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
6 11 12 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00000BD200000001

> <PUBCHEM_MMFF94_ENERGY>
39.0205

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 17327174347603291006
1813 80 18057047895572372918
22182313 1 17313101973806230315
23419403 2 17606088772291691054
23526113 38 17678203575220259198
23557571 272 17612293170542497010
23559900 14 17603876623357841117
2748010 2 16950280707166598999
394222 165 17703522089338725244
4663303 62 18187082853943851139
7364860 26 18187082854065176941
81228 2 17398942778725757096
84936 31 18339912792529864562

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
6.2
3.8
2.16
4.55
0.01
0
0
0.01
-7.98
0
-0.17
0
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.275

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
