NMPC 702-Butylated Hydroxytoluene (31404)
  -OEChem-12012308453D

 40 40  0     0  0  0  0  0  0999 V2000
    0.0079   -1.9528   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.6433    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -0.5969   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    0.1195    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    0.1198   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.5887   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    1.4923   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    1.5146   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879    0.3616    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.5297    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -1.5687   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.9923    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -0.8662   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.2376    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    2.2009   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    3.6922   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    2.0904   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.1046   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.9835   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    0.9949    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -0.1797    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.3824    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -1.9476    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.9472    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -2.4024   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -1.0072   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -2.0084   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -2.3099    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -1.9611    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -2.8008    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    0.0724   -2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -1.3768   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -1.4879   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -0.3429    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    1.1317    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    0.5402    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    4.0777    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    4.0662   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759    4.1009    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -2.2241   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 40  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31404

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
15 -0.14
16 0.14
17 0.15
18 0.15
2 0.14
3 0.14
4 -0.14
40 0.45
5 -0.14
6 0.08
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00007AAC00000001

> <PUBCHEM_MMFF94_ENERGY>
76.8687

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260828202546319937
104564 63 18195253221485900365
10618630 7 18409167688573824974
108231 29 18261682583142267394
10967382 1 18410571794739248745
11132069 177 18201714055116780634
12553582 1 18410295804478317323
12759256 9 18124314062712236557
13132413 78 18412826918979369141
13140716 1 18410858732898971273
13296908 3 18412830191633568462
13538477 17 18044381513393974676
14022347 108 18263941963520293827
14115302 16 17748835098350475487
14181834 199 18048024461330463340
14252887 29 18201447994772654402
14289901 80 15697993071912882295
14614273 12 18043523919688068021
14648413 74 18191303995200351505
15490181 8 17618216651570483201
15848700 24 18343297054986723229
16752209 62 18048308951532282469
16945 1 17821447958439369982
17990270 104 18265894846674459921
19591789 44 17110455636565560304
19868273 325 18411420591977795125
20361792 2 18341613736965280183
20388701 513 18339068303391630928
20510252 161 18198338455667188672
20645476 183 17470750805230898452
20645477 70 18124871524351965039
20711985 344 18196104235033027540
20871998 184 18199183984139866092
20871998 22 18342183271161458406
21041028 32 18339096981030821345
21296965 67 18412263943419343001
21501502 16 17976543810544701794
21524375 3 17328302446359744597
22802520 49 17913218563666605390
2334 1 18410857710717794921
23388829 49 18340762727829203644
23402539 116 18342163488953751142
23419403 2 17757225548997376188
23463225 33 18409166584503388355
23557571 272 18341332180901233396
23558518 356 17615128780812285395
23559900 14 18268145367215677398
2748010 2 18411975871088289004
3091708 16 9283290481456989096
31174 14 17902532698077360515
3312278 4 18259992560718975626
34934 24 18410845551701919961
352729 6 17545881525320322849
4175511 71 18340783618692679653
589210 1 17689718558392076215
5902787 121 18187924044521088010
6992083 37 18059866068818342951
7364860 26 18053947534722236833
74978 22 18338797948169665055
81228 2 18265903449278091816

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.34
2.94
1.01
0.11
2.7
-0.14
-2.53
0.02
-0.11
0.1
0.08
-0.48
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.797

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
