NMPC 1596-yukovanol (14542257)
  -OEChem-12162311483D

 44 47  0     1  0  0  0  0  0999 V2000
   -0.5263    0.2286    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707    0.6440   -0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -1.8452    1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -3.8497    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -3.6458   -0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5079    2.1937    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -0.5660   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6379   -1.9459    0.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7122   -0.3565    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    2.0790   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    0.4867    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -1.7466   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -0.0807   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -2.6292    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    0.1732   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    2.6740    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    1.9368    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -2.3030   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -1.4674   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250    2.6489   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    2.4343    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853    0.0296   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    0.9944    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973    0.7086   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    1.6735    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255    1.5307   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -0.6710   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -2.5636   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    3.7554    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    2.4048    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   -1.8881   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384    2.2399   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    2.3684   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973    3.7415   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199    2.0224    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796    3.5174    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    1.9977    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -0.6097   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    1.1152    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -1.1980    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    0.5885   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    2.3110    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -3.8184   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0692    1.9796   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 26  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14542257

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 0.42
11 0.03
12 0.09
13 0.08
14 0.42
15 -0.14
16 -0.29
17 -0.18
18 0.08
19 -0.15
2 -0.36
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
29 0.15
3 -0.68
30 0.15
31 0.15
38 0.15
39 0.15
4 -0.57
40 0.4
41 0.15
42 0.15
43 0.45
44 0.45
5 -0.53
6 -0.53
7 0.42
8 0.34
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
3 10 20 21 hydrophobe
6 1 7 8 9 12 14 rings
6 15 22 23 24 25 26 rings
6 2 10 11 13 16 17 rings
6 9 11 12 13 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
120

> <PUBCHEM_CONFORMER_ID>
00DDE5B100000001

> <PUBCHEM_MMFF94_ENERGY>
81.8715

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.958

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17618222806396586926
10595046 47 18272363166860676613
1100329 8 18410290273146386010
11370993 70 18339356478337799768
12107183 9 17551801317952883369
12236239 1 17915735389375660181
12293681 160 17846500348195630017
12390115 104 18266755733934701541
12403259 118 18043805614293828888
12403259 415 18261969491600662851
12422481 6 17676474069537532412
12633257 1 18187914071944584698
12730499 353 18409175393977314659
12769317 202 18339629058469337205
12788726 201 17274550819408547089
13140716 1 18335139773793943202
13540713 4 18336847362739152058
13590594 115 17835528111118679090
138480 1 17978792311765806230
13878862 14 18118383078545261229
13965767 371 18115010992272823660
14790565 3 18410016567243345828
14848178 96 18411417319213066184
15342168 16 18407761443314306133
15475509 35 16371566960431593130
15475509 8 17483702021525075862
20157964 124 18339078190812606077
20511986 3 17845918668175010901
20554085 129 17987777714224797896
20612939 158 18340767035982062573
20715895 44 18411975880116262096
21033648 144 18334005091121455567
21033648 29 18198337562609682704
21279426 13 18270415987739655900
21421861 104 17822835525867710776
22122407 14 18053677876224282433
22182313 1 18265072368785033062
22393880 68 17916865845435910052
23558518 356 18115590507530458075
23559900 14 18342735183381861970
23845131 108 18333169466764689299
23929065 36 17481398884088516834
283562 15 18048027773067369891
335352 9 18410857638562947534
3380486 145 17614858735097861283
34797466 226 14907599221791888737
350125 39 18337108943738194268
397830 11 18115889447015157377
474 4 18411698747398356123
495365 180 18342167860892783450
5104073 3 18260826007728634339
6034566 193 18044672011686057213
6058803 2 17986100809285612375
633830 44 18342736278529600415
7288768 16 18186801405016519553
8272917 22 18341613659618945663
9981440 41 18339072821401912227

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
11.69
4
1
8.03
2.57
0.04
-12.56
-0.92
-2.78
0.22
0.28
-0.29
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.058

> <PUBCHEM_SHAPE_VOLUME>
265

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
