5320315
  -OEChem-04262404513D

 33 35  0     0  0  0  0  0  0999 V2000
    0.7559    0.8050   -0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    0.1786   -0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -2.0426   -0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    2.6905   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -2.9828    0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -0.6690   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    0.5990   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -0.2975    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -0.8190   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -1.8413    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    1.7274   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    0.3115   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -1.5668    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    0.0365    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    1.5819   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -0.8606   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    1.2513    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211   -0.5450   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    1.5669    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    0.6687    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165    0.2073    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    2.7180   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -2.4258    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -1.8062   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    1.9663    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -1.2419   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    2.5111    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -2.7446    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    0.9148    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    2.4077   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292    1.1490    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4889    0.1247    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -0.6370    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320315

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 -0.15
12 0.08
13 -0.14
14 0.03
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.15
3 -0.53
30 0.45
4 -0.53
5 -0.57
6 0.09
7 0.08
8 0.05
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 1 6 7 8 10 13 rings
6 14 16 17 18 19 20 rings
6 6 7 9 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12

> <PUBCHEM_CONFORMER_ID>
00512E7B00000001

> <PUBCHEM_MMFF94_ENERGY>
75.473

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18339623639079927362
10411042 1 17689153838918189787
10493431 412 18412550899190905579
10498660 4 18336259038155622404
10608611 8 18341890844582710312
10646746 165 18410291411290866772
11578080 2 16807560661564956135
11595378 159 17603851292036568784
12107183 9 17685765831707532056
12173636 292 18409724054157661710
12236239 1 17385443219831120436
12390115 104 18199200502985526313
12403259 415 18412259523903711936
12596602 18 16588026844156286080
12788726 201 16955089051946383770
12916748 109 18408608050066549664
13081056 2 18413107251663356708
13140716 1 18192439782443455073
13544592 145 18342466902818679814
14341114 176 18411986857957503992
14787075 74 18272365395410613289
14790565 3 18411707556044776401
15042514 8 18191310575201304571
15196674 1 18337952290330464676
18186145 218 18201441354958650840
19784866 170 18335424534979148177
200 152 16988561303619401118
20510252 161 18342457062362639976
20645477 56 18410292536303305356
20645477 70 17274831216770011254
21033648 29 18340193137957187080
21065198 57 18411697734118468002
21236236 1 18342175626547569519
21267235 1 18408613555934976822
21279426 13 18196936574442069094
221357 26 18131628967727941912
22224240 67 18410863166280868131
23175994 123 17346884463726178344
23227448 37 18341047531658640252
23402539 116 18341044211337930942
23559900 14 18343301483852294606
3004659 81 18335425609365050694
335352 9 18411419509941474878
350125 39 18409453600294457093
3545911 37 18413390938949086460
4214541 1 18411417306802742604
474 4 16879355726359951084
474229 33 18409449189436474875
495365 180 17346305034600225762
5104073 3 18189619332838080865
542803 24 17346600768087715024
59755656 215 18338238167506508630
633830 44 18200024032683160908
69090 78 18343298189095660934
77779 3 18412262839955658820
9709674 26 18341898523942401550

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
11.67
2.31
0.72
5.74
0.44
-0.06
-3.53
-0.92
-1.26
0.03
-0.06
-0.08
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.866

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$