NMPC 319-3,5-di-tert-Butyl-4-hydroxyanisole (10269)
  -OEChem-10152314333D

 41 41  0     0  0  0  0  0  0999 V2000
    0.5534   -2.1227   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    3.2527   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -1.3845    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -0.2633   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -0.3534   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    0.1563   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -0.7932   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -2.3291   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -2.2702    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527   -0.6540    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    0.7869    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -0.4193   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -1.6268    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    0.9765   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    1.5160   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    1.9260   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    3.6021   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -2.9914   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -1.7538   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -2.9745   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.6578    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -2.8944    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -2.9569    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -0.0549   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -0.0433    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -1.3900    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.0111    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    1.7239    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.4187    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -1.1784   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -0.7106   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    0.5225   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -2.5012    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -1.7113    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -1.7172    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    1.3088   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    2.2928   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -2.3118   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    3.2619   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    4.6960   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    3.2624    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 38  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10269

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
14 -0.15
15 -0.15
16 0.08
17 0.28
2 -0.36
3 0.14
36 0.15
37 0.15
38 0.45
4 0.14
5 -0.14
6 -0.14
7 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
4 3 8 9 10 hydrophobe
4 4 11 12 13 hydrophobe
6 5 6 7 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000281D00000001

> <PUBCHEM_MMFF94_ENERGY>
89.5089

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18338525148583514319
10967382 1 18266176321418977457
11132069 177 18130223864982042178
11578080 2 17201892990705445721
11680986 33 17619348706160491586
116883 192 18341897385148054389
12553582 1 18337957903636845426
12730499 353 17181936549988730029
13140716 1 18337956808625712305
13380535 76 17835795300992049429
13538477 17 18188774920887737052
14022347 108 18335151902770686627
14178342 30 18262788559202109080
14181834 199 17688016931030234068
14614273 12 18115295692221074900
14790565 3 17615705354534832261
14817 1 17116001255377596035
15906896 17 18265615386058522999
16752209 62 18265891363303027943
16945 1 18338519642409060516
193761 8 17978509737129508371
19591789 44 17834402220102535593
19868273 325 18339923821884528943
20261772 1 18267886998799360649
20388701 513 18411972581443877792
20510252 161 18342455907037796240
20645476 183 17901687980899463828
20645477 70 17764303247316797727
20871998 184 18343302530922293469
21041028 32 18192726750440685801
21501502 16 18191307074623187874
21524375 3 17760928446266144877
22802520 49 18129392496900183334
2334 1 18122345941330738789
23388829 49 18339637974768195924
23402539 116 18270388529570620542
23419403 2 17125878327296574641
23557571 272 18343024372330547052
23558518 356 18118405038106247155
23559900 14 17912084942279437966
23598291 2 17913785082822317159
2748010 2 18267861864212686125
3071541 236 18190169092614749529
3084891 72 18336256865186916251
3091708 16 9207022853159244881
31174 14 17469340574247334619
34934 24 18339070596571760027
352729 6 17979073777983647321
4175511 71 18195824078732485535
458136 41 17332548777583410257
58807428 26 17543057992397279050
6992083 37 18058180586223183467
7364860 26 17619914293286863237
81228 2 18408888412399122761

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.29
3.52
0.98
2.41
3.13
-0.13
-1.86
0.01
-2.71
0.11
0.21
-0.52
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.225

> <PUBCHEM_SHAPE_VOLUME>
198.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
