NMPC 172-2,4-bis(1,1 dimethylethyl)-phenol (528937)
  -OEChem-10102317053D

 49 49  0     0  0  0  0  0  0999 V2000
   -3.5725    0.9167    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    1.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.7604   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.6551   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -1.2701    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    0.8639    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -0.5301    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.6159    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    1.5180    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    0.7744    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -3.4815   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -3.2997   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -3.3007    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    1.3386   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    1.3375    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    3.2095    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077    2.4247   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -0.0985   -1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -0.0980    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -1.0394    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -1.1835    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    2.5987   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -3.2265   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   -3.2276    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -4.5716   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -2.9636   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -4.3956   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170   -2.9550   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -2.9569    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -2.9642    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -4.3966    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    1.5504   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    0.2870   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811    1.9412   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    1.5481    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825    1.9404    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    0.2860    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    3.5507    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    3.5516   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    3.7198    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    3.0379   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    2.1152   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272    3.0381    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    0.4619   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -1.0391   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -0.3375   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439   -0.3372    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -1.0385    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    0.4627    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
528937

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
9
4
12
2
7
3
11
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.54
10 0.08
17 -0.08
18 -0.08
19 -0.08
2 -0.38
20 0.15
21 0.15
22 0.15
3 0.14
4 0.14
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
4 3 11 12 13 hydrophobe
4 4 14 15 16 hydrophobe
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0008122900000001

> <PUBCHEM_MMFF94_ENERGY>
61.8971

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17546165199626406535
1100329 8 18337104575704012090
121448 382 18128241480008535413
12173636 292 18194401314823381717
12532896 13 18339359798537443212
12553582 1 17473833822976926707
12707595 3 17904211330231779179
12730499 353 18336275557153503417
12788726 201 17615682273284624834
13052359 8 18191860347683105403
13140716 1 18409725166786462258
13533116 47 18197502823294948689
13583140 156 17024293313956090521
13681431 1 17979640039309186330
138480 1 17906452130296323331
14790565 3 18336841869376137068
15309172 13 18337110167582262497
15502722 9 18338802212897843813
16752209 62 18049714415356076474
16945 1 18410855490240658981
17138139 8 17554292055524395231
1813 80 17481712957397791575
18186145 218 18202009857904385304
19591789 44 18338243763780154290
204376 136 18337955704840313345
20510252 161 17836649995252153466
20600515 1 16675539951112757456
20645477 70 18267582412708709189
21054139 6 18199446913938338501
21524375 3 18339353166902099364
21731228 192 18338800133975404336
2255824 54 18194962946474881511
22907989 373 17759247683876565029
23366157 5 18042970869813468767
23419403 2 17467406258241934098
23557571 272 17619070972701754092
23558518 356 17974567211018970576
23559900 14 18122055404410825321
23598291 2 17986950739962956421
2748010 2 18337688506282108078
3060560 45 18409167705891208428
3071541 37 18335707083144074236
3091708 16 9262496504651327915
314173 41 17834965165977501407
33824 294 18409451362916669731
352729 6 18267026239638810664
458136 41 18338814346032820401
474 4 18410009927455715817
474229 33 18265897050245961803
495365 180 18267856195314908433
5104073 3 18193001422706639097
58807428 26 18337656582122234074
6025842 7 18339074879403247253
6138700 20 18268155249999073614
633830 44 18272657865356480653
6438718 38 17626961011801483295
6443956 14 18050286964403051452
7364860 26 18196652899777418742
81228 2 17616528897000486042
81539 233 18334295344631588541
8272917 22 18268431239896202725
84936 182 18201151057924481473
9709674 26 18263928735764794697
9841814 1 17901950734045243963
9862522 239 18267307723369376403

> <PUBCHEM_SHAPE_MULTIPOLES>
403.35
7.58
4.36
1.21
6.24
3.63
0
-6.56
0
-2.92
0
0.14
0.34
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.721

> <PUBCHEM_SHAPE_VOLUME>
248.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
