6429131
  -OEChem-04232404243D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.9987    2.1032    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.7452    0.1279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3426   -0.6010   -0.4089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3917    0.9149   -0.4036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0571    1.9156   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.7823    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -0.2900   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -1.7742   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -1.5939   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    0.7902    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    0.4600   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    1.6683   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    0.2696   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168   -2.8965    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -0.2788    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -0.6504   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -0.5292   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    1.0199   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    2.8315    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    2.1275   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -1.6080   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -1.0854    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.1382   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -0.3505    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -1.5890   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -2.4281   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    0.7525    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    1.7167    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -0.0431    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    2.5379   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    1.2375   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.8621   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -3.0692    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -3.6879    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -1.3023    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532    0.3487    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -0.2996    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.3288   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -1.6951   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -0.6308   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  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  2  0  0  0  0
 11 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6429131

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
11 -0.28
12 -0.29
13 0.14
14 -0.3
3 0.14
30 0.15
32 0.4
33 0.15
34 0.15
4 0.28
5 0.14
6 0.14
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 13 15 16 hydrophobe
6 2 3 4 7 8 9 rings
6 2 3 5 6 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
006219CB00000001

> <PUBCHEM_MMFF94_ENERGY>
34.4885

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18115013126343821907
10967382 1 18121497951540626623
11132069 177 18342452625735236892
11315181 36 17774728585169870094
12592029 89 18262242097438148699
13024252 1 14923944557123213541
13140716 1 18121217851001332963
13380535 76 18412542085269596439
14115302 16 18115028639913596207
14144814 61 18334855030589271362
14289901 80 16630237087124989840
14993402 34 18334575732855031372
15001771 113 18048042053505678471
15309172 13 18264498299150408232
15775835 57 18260833644101124244
16752209 62 18409722976158144015
16945 1 18337672022250198159
17804303 29 18341334469617596692
1813 80 16807001032322978218
18186145 218 18201439116932744272
20510252 161 18272933833984190049
20645476 183 17749969807340750438
20871999 31 18337404798322999366
21267235 1 18409455803554423870
21452121 199 17690263233301773251
21501502 16 18194403518172960485
22344851 341 18196653999727234291
22802520 49 17979073009384714619
23184049 29 18120650494485162698
232386 152 18338518646298466596
2334 1 17688591984249169239
23402539 116 18341036498003831367
23419403 2 17262096814018938796
23463225 33 18334571343757072846
23559900 14 18201438035465798318
2748010 2 18122069697618731815
43471831 8 18263077721685437395
528886 8 18337102367990166153
54173680 148 18264210394708096451
5706482 22 18337101281305314235
58807428 26 18265614277840949051
69090 78 18060132159074584591
7364860 26 18054229014442411668
74978 22 18262522601688979036
77492 1 17676485043009726350
81228 2 18341337768131257802
8809292 202 18336832012325153727
9709674 26 18270683181354131590

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.95
2.36
1.07
4.22
0.62
-0.31
0.49
0.42
-1.62
-0.06
0.5
0.01
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.441

> <PUBCHEM_SHAPE_VOLUME>
184.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$