NMPC 182-2,4-Di-tert-butylphenol (7311)
  -OEChem-10102317093D

 37 37  0     0  0  0  0  0  0999 V2000
    2.3959   -1.9893    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.8640    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100    0.4144   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.0064    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -0.2351    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    0.5838   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    2.3742   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    0.6003   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    0.6831    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -0.0196    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.0324   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    1.9596   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -1.3962    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -1.6050    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -2.1954    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    1.6528   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    2.9991   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    2.6555   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    2.6654    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    0.6790   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    1.3383   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -0.3845   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    1.4009    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.8392    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.3166    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708    0.4650    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -1.1001    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.2508    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -1.1131   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710    0.4520   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.2283   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    2.3657   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.3678    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    2.3586   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -2.2464    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -3.2793    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -2.9551    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 37  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7311

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 0.08
14 -0.15
15 -0.15
16 0.15
2 0.14
3 0.14
35 0.15
36 0.15
37 0.45
4 -0.14
5 -0.14
6 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
4 2 7 8 9 hydrophobe
4 3 10 11 12 hydrophobe
6 4 5 6 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001C8F00000001

> <PUBCHEM_MMFF94_ENERGY>
62.9606

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335139744087536629
10967382 1 18410855455838514720
10980938 120 18411139108469243482
11543360 7 15697713817434055745
12251169 10 18260819449529694792
12491281 212 18408610283222638409
12654215 9 18190174598862829012
12932764 1 18059858342024516837
13140716 1 18122344841671470385
13380535 21 18337124443784619898
13380535 76 18338507629454482186
13583140 156 17023452161880429577
13618510 140 18407759252596141773
13705890 14 15410897383466201316
13897977 150 18410855507557437911
14144814 61 18410572890003551009
14289901 80 15502378971158080877
14897335 6 18340757221602132350
15219456 202 18260272906520006139
15309172 13 18409736187756803195
15775835 57 18202004317802339665
16945 1 18410575123323065829
17844478 74 18115041752817833825
18186145 218 18131638876074705105
20233049 118 18333454257392621452
20510252 161 17909272725366012690
20645477 70 18339636725407778663
20671657 1 18410575080785044414
20715346 28 17894916217717340975
21501502 16 18337953359914555917
21524375 3 18340763844452232754
21639500 275 18338502106316197093
22854114 111 18412547583012046273
230 275 18413668023973322568
2334 1 17762055844995170021
23402539 116 18198603592551148165
23493267 7 17676216757550644784
23557571 272 17344334811972404702
23559900 14 18199202831728050852
25 1 18410022030530644054
2748010 2 18193271897264119612
276578 36 18341061764942940666
305870 269 18337101272435655426
3248919 1 18040996220028901057
53812653 166 18342178894842984968
63268167 104 18340771446660151057
6333272 397 18338514278084799553
7364860 26 18200872868687201654
74978 22 18338517568298669660
7832392 63 18053099528158625625
8030462 33 18413388718028942981
81228 2 17691969683901339835

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.88
2.22
1.04
1.42
0.25
-0.01
-1.88
0.02
-0.63
0.01
0.08
-0.13
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.005

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
