NMPC 684-Epifriedelanol (119242)
  -OEChem-12012308403D

 83 87  0     1  0  0  0  0  0999 V2000
    6.6815    1.3473    1.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -1.0051   -0.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5148    0.3185    0.1266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8232   -0.8087   -0.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4662    0.4486   -0.7787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0667    0.1340   -0.1897 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9065    0.6346   -0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6926   -1.1972    0.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9144    1.5106   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -0.6209   -0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5973    1.7000   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -2.1849    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -2.0656   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -2.0810    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -1.8857    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    1.4003    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -1.4109   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.7032    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -0.3706    0.8840 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6470    1.9257   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517   -0.8496    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.3383   -2.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    1.2792    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521   -0.0078    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055   -2.0932   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    1.1323    1.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4080   -0.9105   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    1.9899   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034   -1.2010    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682    2.5050    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8288    1.3252   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -0.6302    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    0.0743   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    0.7927    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    2.4509   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    1.4062   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    2.5481   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    2.0141    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -2.3144    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -3.1268    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -2.3113   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -2.9439    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -3.1004    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.7438    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.8438    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -2.7888    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    1.6691    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    2.2521   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -0.6031   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -2.2566   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -1.7252   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.1679    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.5461    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    1.7672    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.7285    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    2.7880   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    2.0742   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -0.3125    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -1.7687    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.8486   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870   -0.6911   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    0.8075   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.6234    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906    0.2341    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -2.7955   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -1.5140   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -2.7175   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936    1.4999    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756   -0.0723   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -1.7843   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -1.1542   -2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    1.6794   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.0327    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8424   -0.8310   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   -1.1671    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.2562    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077    3.4414    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1594    2.4868    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347    2.5303    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    2.2638   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845    0.5107   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9168    1.2554   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760    0.8962    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 83  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 23  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
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 17 50  1  0  0  0  0
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 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 55  1  0  0  0  0
 20 28  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119242

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
26 0.28
83 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
3 23 30 31 hydrophobe
6 2 3 4 5 9 11 rings
6 2 3 6 8 12 14 rings
6 4 5 7 10 13 15 rings
6 6 8 16 21 23 24 rings
6 7 10 19 20 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
0001D1CA00000001

> <PUBCHEM_MMFF94_ENERGY>
178.5685

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187087294729454641
10319926 262 17967822660254082115
10366900 7 13470687048710582319
10675989 125 17112125245600975725
10906281 52 18114196249661110310
11045977 3 18413388748383760544
11578080 2 17559379448032471225
12236239 1 18271804644232709590
12422481 6 17894348869453742965
12596602 18 18342172297868404690
12616971 3 16660366990922561078
12633257 1 16950567713454590502
12788726 201 18264204699792465561
13140716 1 18335139834408203548
13224815 77 18201445799928237190
13533116 47 18270402668471297974
13583140 156 18271525411418493801
13782708 43 12540695924708366849
13811026 1 18408881837225776333
13911987 19 16774078488099725745
14341114 176 18408322190492544042
14347332 77 9295297118325041385
14790565 3 17757846893521527700
14856354 85 14562820945644144395
15021287 119 16587746438731791157
15082195 135 10447347883708078610
15142383 8 16081359722470786183
15183329 4 18040998440627077175
15196674 1 18409169934583251486
15238133 3 18186812365356425004
15788980 27 18261117382921167311
15840311 113 18196380221822742769
17349148 13 17821738250962827366
17980427 23 18335139829897024173
1813 80 16732996313937853103
20511986 3 18340193150783533707
20715895 44 18336264531597966473
21033648 144 18409725132796067261
21033648 29 18059563720052609138
21130935 74 18409165511189657882
21236236 1 18409727396322881471
21279426 13 18336268955166160431
21421861 104 17822281337241384850
21859007 373 17314494955822112333
22149856 69 18198369350073785547
23402539 116 18410007745611985311
23522609 53 14780412023968232599
23559900 14 18267041495616153198
23569943 247 16661753376527715482
2838139 119 17989199335383138881
3004659 81 17822018609817779492
32027 91 17558287443976660119
335352 9 18334579014257505534
3383291 50 17895482530936851971
34797466 226 17489593359128588629
34934 24 18411134736171482591
350125 39 18408042892969469236
3633792 109 18339636725481702781
3680242 22 18113900412197646378
392239 28 18272938249221126640
4073 2 18113624525263700554
4093350 32 17489032560742864191
4340502 62 18409169891628206315
465052 167 12324246048811224016
5104073 3 18333452053446177312
59755656 215 18262522481330038406
6004065 56 18271800272594409789
6086070 43 17560788978831500641
7226269 152 18343302544345610153
7495541 125 11097854116279131678
9981440 41 18335428958959721579

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
15.48
2.51
1.5
1.94
0.07
0.34
-5.22
-4.26
-0.81
-0.12
0.28
0
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1325.766

> <PUBCHEM_SHAPE_VOLUME>
352.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
