NMPC 685-Borreriagenin (44583980)
  -OEChem-12012308293D

 29 30  0     1  0  0  0  0  0999 V2000
    1.5918   -1.8871   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    2.1959   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    2.1884    0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -0.8235    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -0.4091    0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    0.0045   -0.9292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1431    0.4029   -0.6207 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3313   -1.5157   -0.8099 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3930    0.4361    0.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6110   -0.7432    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -1.7992    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -0.7896    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    1.7905   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    1.6374   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -0.6883    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    0.3136   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    0.3508   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -2.0203   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    0.6136    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -2.7517    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947    2.5205   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    1.8176    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    2.4223   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.3725   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.0898    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.6421    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    3.0838    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    1.5132    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -0.3732    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44583980

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
11
15
9
8
17
16
14
2
7
6
4
12
13
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.28
11 -0.29
12 0.66
13 0.28
14 0.28
15 0.42
2 -0.68
20 0.15
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.57
5 -0.68
7 0.14
8 0.42
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
5 1 6 8 9 12 rings
5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
02A84C2C00000001

> <PUBCHEM_MMFF94_ENERGY>
27.4048

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.134

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337952294646836301
11132069 177 18198345254447131801
11471102 22 18336838523495425290
12251169 10 18408317804830106138
12382932 28 18119817055954611243
12423570 1 11567579274573047863
12696612 119 18409172082293616420
13140716 1 18337391672455225186
14648413 74 18338517417774510112
15076042 46 18408323297760695320
15219456 202 18408037416379810021
15775835 57 18129384976196092096
16945 1 18411700976075374414
17804303 29 18335426703563423974
17841504 4 18335419015624698826
17990270 104 18338520711998601918
19973954 147 18339083674826226229
20511035 2 18411131416388635876
21501502 16 18336273353202186773
21524375 3 18058169599564731166
2334 1 18409452492008083701
23388829 49 17620754324571148103
23402539 116 18410564077448207911
23419403 2 13423901368622617198
2748010 2 18408887304366002453
5084963 1 18131631162260849891
53812653 166 18193556657859072050
7364860 26 18343309171448232726

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
4.93
2.31
0.88
0.99
0.78
0.01
0.78
-1.41
-0.38
0.01
-0.01
-0.06
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.958

> <PUBCHEM_SHAPE_VOLUME>
159.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
