NMPC 196-2,6-Bis(tert-butyl)phenol (31405)
  -OEChem-10102317133D

 37 37  0     0  0  0  0  0  0999 V2000
   -0.0004   -1.7068    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -0.3885    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.3591   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    0.3693    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    0.3618   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.3429    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    0.6206   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.2738    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -1.3140   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    0.4724    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.6309   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.7540    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.7423   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    1.7566   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    2.4470   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    0.0834    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    1.2548    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    1.2427   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -0.6916    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.6879    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -2.1291    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -1.7503   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -0.7536   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -2.1500   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -0.1093    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    0.7733    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.3676    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.3070   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -1.1448   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -1.2504   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -2.0746    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -1.7205    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.5617    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    2.3546   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    2.3558   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    3.5333   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -1.9812   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31405

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 -0.15
14 -0.15
15 -0.15
2 0.14
3 0.14
34 0.15
35 0.15
36 0.15
37 0.45
4 -0.14
5 -0.14
6 0.08

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00007AAD00000001

> <PUBCHEM_MMFF94_ENERGY>
74.1505

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18261108565089681617
10353120 184 18335710428849569405
10618630 7 18409730642790474124
10967382 1 18410009922827886993
11132069 177 18273209802960312072
11206711 2 18334859376832561157
12032990 46 18410865368628458067
12382932 28 18341609382021286442
12553582 1 18409731755018491043
12932764 1 18343586213681122542
13140716 1 18193277613881291689
13172582 1 18343024414562600263
13221675 6 18410580569352153159
13296908 3 18413112766111162518
14115302 16 17676496029340981703
14144814 61 18410292493100502987
14181834 199 18118958337458052268
14252887 29 18201729469738692122
14289901 80 15625934378357876455
14614273 12 18043523924041161525
15309172 13 18202006529267671231
15375358 24 18410846672635805672
15848700 24 18343297050633824605
16945 1 18260552237870231608
193761 8 17545882629263522291
20201158 50 18333728039507547603
20645477 70 18269833297631297407
20871998 184 18199746942688581204
20871998 22 18342464741837959508
21501502 16 18121221969932608546
21501925 9 18340759463717251849
21524375 3 17472416547951429301
22721475 48 18408887347199487569
22802520 49 17985278365301821262
2334 1 18266461095147180521
23388829 49 18340761623996273804
23402539 116 18341601629958829350
23419403 2 14394119654572578014
23463225 33 18336546027632418464
23552423 10 18263645228619901429
23557571 272 18270683056989996844
23559900 14 18339359657309814214
2748010 2 18410852196048410709
3312278 4 18260555519161916386
34934 24 18410846646966202617
528886 8 18410569583094829057
7364860 26 17984983945061993928
74978 22 18338516451617793687
8030462 33 18188496774436873270
81228 2 18265621974290961560
8809292 202 18187369809204120179

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.67
2.12
1.03
0.06
0.7
-0.15
-1.45
0.02
-0.06
0.11
0.09
-0.41
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.687

> <PUBCHEM_SHAPE_VOLUME>
177.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
