NMPC 1608-α- Costol (11345005)
  -OEChem-12162311533D

 38 39  0     1  0  0  0  0  0999 V2000
   -3.9421    0.6950   -1.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.0297   -0.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8852    0.4508   -0.3171 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2096   -1.9641   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.7602    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -1.2882   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752   -0.1927   -0.2064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1848   -1.6687   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    1.4379    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -1.3340    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -0.3453   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    1.0501   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.0799    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    2.8740    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285    0.5336   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -0.0588    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    0.5555   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -3.0127   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -1.8611   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    0.7221    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    1.7865    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -1.1521   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629   -2.3278   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -0.0027   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -2.2969   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.9861    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -0.6818    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638   -1.2181    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -2.3670    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -0.3084   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -0.7519    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    1.7733    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    3.2755   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    3.5079    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    2.9665    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    0.7220    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.3856    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    0.1488    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11345005

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
11 0.14
12 -0.29
13 -0.12
14 0.14
15 0.5
16 -0.3
3 0.14
32 0.15
36 0.06
37 0.15
38 0.15
7 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
6 2 3 4 5 7 8 rings
6 2 3 6 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00AD1C6D00000001

> <PUBCHEM_MMFF94_ENERGY>
33.1853

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.313

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342181029172867998
10366900 7 17676212389885273035
10608611 8 18336827605830924949
10967382 1 18413394219955778638
10980938 120 18410577283939613538
11132069 177 18412258467520598576
11471102 20 18412544301657025644
11543360 7 15267060388827483888
12236239 1 17489872614150616985
12491281 212 18200047268572094674
12500047 106 17095522877264914979
12654215 9 18333727988163144844
12932764 1 18113060432759261779
13134695 92 18337951190961333396
13140716 1 18268433614775461488
13221675 6 18411142432847796586
13380535 76 18342458166174788910
13583140 156 17894346704943128571
13705890 14 12391515282452560122
13897977 150 18341334503908704789
13922767 16 18410008832054036252
14144814 61 18272094885189945377
14250199 8 18344149198031322517
14251717 144 18342736303956278629
14289901 80 16660938745854247331
14911166 2 18412549790751902150
14993402 34 18343022164205550118
15219456 202 18187368731367613233
15309172 13 18341902878675112675
15653759 3 17603313656583012129
15775835 57 18334297603916222526
16945 1 18341341032506953502
18175812 5 17967256411812840799
18186145 218 18272381887699856140
18219364 16 18335990834711693777
200 152 17917705786773489205
20233049 118 18260830354451568412
20279233 1 17749112184107720243
20606313 2 18412825776697117748
20645477 70 18410291372193341959
20715346 28 18114189661276041849
21501502 16 18124881411139430478
21524375 3 18194685006029135762
21639500 275 18342450465567329101
22094290 62 18341335590862517304
22892500 29 18261944189605502533
231179 274 18259980474638605236
2334 1 17908424997759159952
23402539 116 18059575716159971454
23402655 69 18272929393320367301
23419403 2 15303751130469426390
23493267 7 17313104133552437585
23557571 272 17530972380382418853
23558518 356 17757546735283188698
23559900 14 17986968534556445164
25 1 18408888420978208974
2748010 2 18196098956523514942
3060560 45 18343014467471207782
34934 24 18411410735597452414
350125 39 18051703431537068010
528886 8 18272371983922236738
63268167 104 18411708707148025256
7364860 26 18273216430300792520
74978 22 18341612654665189343
77492 1 17418098693690616641
7832392 63 18343303712375981358

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.52
2.15
1.17
3.87
0.69
-0.27
1.41
0.82
-1.5
0.01
0.88
-0.16
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.645

> <PUBCHEM_SHAPE_VOLUME>
184

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
