NMPC 560-Agarospirol (21675005)
  -OEChem-12012303583D

 42 43  0     1  0  0  0  0  0999 V2000
   -3.0340   -1.5125    0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -0.0440   -0.1487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5307   -0.2299    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    0.3948   -0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2861    0.1576   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -1.3438   -0.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2303   -0.0243   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.1966    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -0.0843    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -1.1295   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    0.0171   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -1.8355    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.1865    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    2.4742    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661    0.3229    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    0.4541   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.2089    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -1.2978    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.4879   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -0.5500   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    1.1609   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -2.1554   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.5825   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -1.0753   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -0.9171   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -2.0478   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    0.3454   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.3351    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.0463    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -2.2159    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -2.6623    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    2.0830    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    2.8180   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    3.2869    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414    2.3406    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    0.0066    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -0.1661    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    1.4071    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832    0.1489   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    1.5475   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    0.0468   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -1.8208    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  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 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  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
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21675005

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
13 -0.29
14 0.14
2 0.14
32 0.15
42 0.4
8 -0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 15 16 hydrophobe
5 2 3 4 5 7 rings
6 2 6 8 10 11 13 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>
014ABBFD00000002

> <PUBCHEM_MMFF94_ENERGY>
45.4458

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18115893912636205651
10219947 1 17918276432854546460
10366900 7 18114177557984550045
10980938 120 18342174470915952108
11086676 242 17987802904149881552
11132069 177 18114457954750181722
11471102 20 18412539916521920020
11615757 297 18273212019279520269
12236239 1 17489867141650157924
12251169 10 18201729461438628587
12423570 1 12197519255008320716
12500047 106 18186794782166516271
12932764 1 18260548909497534399
13221675 6 18201999936714119220
13296908 3 17458348520217601915
13538477 17 17203033201237427519
14144814 61 18131071528227630137
14289901 80 18260267468796153061
14993402 34 17632858628969157412
15219456 202 17749377127438888382
15375358 24 17167856465806214719
15375462 189 18261396606997762418
15501101 241 18187366540733832412
15775835 57 18259983768968536267
16945 1 17749396965929725774
17844478 74 18113337492214186668
18175812 5 17967249827443379239
18186145 218 18411989048052961483
19049666 15 17896868877079696077
19422 9 17918278661821357583
200 152 17846208995358159671
20279233 1 17749106690739170443
20281407 28 17894352155082533935
20539784 86 18409169934704616344
20645477 70 18335412414160017463
21524375 3 17837203041259429568
21730867 7 18408602578109376982
22892500 29 18409439302253104069
23402539 116 13398634918076562200
23419403 2 13158167709599246404
23557571 272 16588292840154855580
23558518 356 17688297306906675730
23559900 14 16443623481197363442
25 1 18268710687706534188
2748010 2 17168975686738543631
296302 2 16732986431133532998
3286 77 18264765635226421780
474 4 17915164948535629736
528886 8 17988920094047579622
5337951 7 18337963375978607234
53812653 166 18187079563909342186
568465 68 17968394419185050976
6992083 37 17632852040325892645
74978 22 18342737433907288579
77492 1 17561361790003264548
8272917 22 18201160928038551519
9981440 41 16549715680373922360

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.4
1.73
1.37
3.07
0.4
0.08
-0.46
-0.38
-1.12
-0.53
0.55
-0.14
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.052

> <PUBCHEM_SHAPE_VOLUME>
188.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
