NMPC 145-2-(isobutoxycarbonyl)benzoic acid (92272)
  -OEChem-10102316253D

 30 30  0     0  0  0  0  0  0999 V2000
   -1.1249    0.9916    0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.1567   -1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -2.8584    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -1.7386   -1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -0.0729    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.2461    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -0.9934    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196    0.1927   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    0.6985   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.9747   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -0.6003   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894    1.7792    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.8288    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    1.5507    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    0.2467    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -1.7445   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -0.5964   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    1.9411   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    1.7505    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   -1.9315    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.5223    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -1.2468    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522   -0.7452   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126    0.8160   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231    0.7074    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    2.7971    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -1.8313    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    2.3881    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546    0.0695    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -3.6237    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92272

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.63
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.63
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.5
4 -0.57
6 0.28
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 16 anion
3 5 7 8 hydrophobe
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001687000000003

> <PUBCHEM_MMFF94_ENERGY>
45.0508

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342171210808979666
11471102 22 18411707560186015928
12011746 2 18335988592549075598
12251169 10 18410291432233011768
12633257 1 18190180087852067857
14251717 144 18413105056861014029
14617773 55 17700394056162273910
14787075 74 17845084254554696065
15207287 21 17894631435193715795
15219456 202 18261665966072151981
15309172 13 18341612641764365792
15375358 24 18260828190083411129
15502708 68 18412545396715521418
15775835 57 17988925608500621075
16945 1 18337685143153630939
17834072 14 18259985981345802403
18175812 5 18187366549276456429
200 152 18202274802179428861
20201158 50 18335143059839102195
20261772 1 18127138682604742603
20279233 1 18259709995337341625
204376 136 18270119148705000096
20645477 70 18271524200480368151
23557571 272 17458905925368407037
23559900 14 18336261254210872233
2748010 2 17765417761312005798
33824 294 18409728452331000395
57005193 9 18409724063270075635
581208 293 18413107264337164577
58554843 112 18337115553191696274
6438718 38 17342389810510852439
81228 2 17762877163475834314
8272917 22 18130512912255108037
9709674 26 18338240371389032171

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
6.73
2.16
1.02
4.76
1.12
-0.12
-1.07
1.66
-0.97
-0.07
0.43
0.04
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.998

> <PUBCHEM_SHAPE_VOLUME>
175.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
