NMPC 637-Benzene, 2-tert-butyl-1,4-dimethoxy (88792)
  -OEChem-12012306373D

 32 32  0     0  0  0  0  0  0999 V2000
    2.1323   -1.1904    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -0.2907    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    0.3147    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    2.8299   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    1.4712   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.5707    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -0.9544    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.5728    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -0.5082    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -2.0352    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -1.8122    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -2.5539    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    1.0672   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    3.6904   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    2.9448   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    2.9570    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    1.3568   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    2.4038   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    0.6642   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    2.4897    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    1.5489    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    0.7355    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.5717    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -3.0742    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -2.6574    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455   -2.5542    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -3.0756   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -3.0717    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    1.5936    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    1.0505   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    1.5899   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  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
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88792

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.28
14 0.28
2 -0.36
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
4 3 5 6 7 hydrophobe
6 4 8 9 10 11 12 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>
00015AD800000002

> <PUBCHEM_MMFF94_ENERGY>
70.8663

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267021845887176092
10967382 1 18410855447280202659
10980938 120 18410014364071997385
11680986 33 18411136960912048003
12423570 1 10717981722411778360
13140716 1 18410573964051492771
13380535 21 18263378034546612915
13380535 220 18047477729352899524
13380535 76 18193265510837810323
14648413 74 18336549407946046275
15490181 7 17981611781443202982
15490181 8 18047185538216416410
16945 1 18050287269282373831
18186145 218 18130798888383957617
193761 8 18266458883175946915
20510252 161 17765427648221791362
20511035 2 18342173409742895767
20671657 1 18411704317612320789
21040471 1 18122344841692341580
21130352 189 18337668599108483195
21501502 16 18337390551690079431
2334 1 18410575132240249423
23402539 116 17981310201767187271
23419403 2 17976789057683254548
23552423 10 18337110197399139711
2748010 2 18337101272578171109
305870 269 18268422615227144080
3071541 12 18411140242277312580
3071541 158 18189618241636649935
3071541 250 18267037075851997574
53812653 166 18341614870931663120
63268167 104 18411708681436230761
7364860 26 18343300387849839034
81228 2 17618237108626444698

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.35
3.04
0.83
3.58
0.23
-0.01
-0.3
0.02
-1.79
0.03
-0.5
-0.34
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.042

> <PUBCHEM_SHAPE_VOLUME>
161.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
