44572330
  -OEChem-09042103543D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.9943    2.3280    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    1.5259    0.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -1.0615    0.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    0.3266    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -0.1112    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -0.3122    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -1.6247   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -1.2302   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    1.1512    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -2.7013   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -2.5070   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    0.7277    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.8544   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -1.0675   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    0.4855    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.8062    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    1.2990    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    0.1892    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    3.0531   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    2.1901   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -3.7129   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -3.3739   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    1.7545    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -2.8673   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -1.9354   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    2.2820    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -2.0154   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    2.3987   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205    3.5813   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    3.7950   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -0.5482   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605    1.4946   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    2.6353   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    2.9884   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  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
M  END
> <PUBCHEM_COMPOUND_CID>
44572330

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.08
17 -0.15
18 0.08
19 0.28
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.53
31 0.45
4 -0.53
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 5 6 7 8 10 11 rings
6 5 8 9 14 17 18 rings
6 6 7 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10

> <PUBCHEM_CONFORMER_ID>
02A81EAA00000002

> <PUBCHEM_MMFF94_ENERGY>
91.3278

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.569

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17259062892677943911
10498660 4 18337958999159259900
10608611 8 18339077086219722128
10967382 1 18411698794147163123
11132069 177 18342448248989463266
12403259 226 18194117413263631182
12403260 363 18339071575840075882
13132413 78 18195247938765862325
13140716 1 18338509837315683482
13583140 156 16951106422638908497
14223421 5 18122626046334077959
14790565 3 18412553089424571945
15196674 1 18411699919692592107
15442244 35 18194680372118554850
15536298 74 18343021094853508850
16945 1 18195243308902114091
17802600 8 18339919321006605610
19591789 44 18412262839539232731
20510252 161 18200592475783559817
20715895 44 18044923581370033741
20739085 24 18193022368755647993
21267235 1 18411990130580191235
21501502 16 18340483456455753810
21524375 3 18343018861312688154
2334 1 18339922726689090771
23402539 116 18343291566066310007
23463225 33 18409446972858719378
23558518 356 17975422317374635841
23559900 14 18272368672908672426
238 59 17615372919464414317
2748010 2 18412266159564705335
335352 9 18412262796578874182
34934 24 18337103583133315824
350125 39 18338800005400997008
44154327 71 18409452513498556020
474 4 17604715611376340364
5104073 3 18411136969544096875
537710 114 18411422834172633321
58051976 378 18270114595960265830
69090 78 18342452634330758043
7364860 26 18127693716627670646
9709674 26 18342181029015177758
9981440 41 17830452040439541192

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
7.52
3.11
0.69
0.25
0.53
-0.04
1.72
0.04
0.58
-0.55
0.11
0.15
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.23

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$