5281665
  -OEChem-05102417093D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.0094   -0.6367    0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916    2.1238   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -2.8395    0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -2.5998    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    3.1235   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133   -0.6766    0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    0.7979   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -0.4593    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.4847   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.9902   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.1806   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.9187   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -1.6060    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    1.7460   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -1.4896    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -0.2300    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    1.0860    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.0144   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    0.7984    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851   -1.3022   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -0.3956    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    2.6202   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330   -0.1370    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    2.0163    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -1.7352   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    1.5104    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443   -2.2332   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453    2.8450   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -3.5079    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734   -2.3274    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    0.0586    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  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 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281665

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.03
12 0.08
13 0.08
14 -0.14
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
4 -0.53
5 -0.57
6 -0.53
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
1 6 donor
6 1 7 8 9 10 14 rings
6 11 17 18 19 20 21 rings
6 7 8 12 13 15 16 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>
104

> <PUBCHEM_CONFORMER_ID>
0050978100000001

> <PUBCHEM_MMFF94_ENERGY>
63.3578

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268410396852224786
10411042 1 18193840564584324971
10493431 412 18197507221167483977
105312 117 17678162803475793349
10616163 171 18411138021953618726
11315181 36 18186519917191875356
12107183 9 17613992994286204490
12236239 1 17530686481457563284
12507560 40 18272646891994087792
13140716 1 18339368560355448065
13288520 33 18411139142718095159
13402501 40 18343303660794448630
13544592 145 18127703633991428870
14790565 3 17835808491232988513
15042514 8 18408890654925503937
15196674 1 18411136961233554256
15352361 1 18338797926299202623
15375358 24 18272088279720265190
17804303 29 18412828001274068000
1813 80 17603301587614309868
18927931 339 18411142432689710239
19141452 34 18201161044002817655
200 152 17346591954841190836
20510252 161 18271243811698366905
21033648 29 17560786737048255674
21065198 57 18413669102273955352
21267235 1 18336835272352991995
22122407 14 15985110746723953203
221490 88 18412546544004701848
2297311 6 18340779195124018468
23366157 5 17824824687825148796
23402539 116 18410849953990644662
23557571 272 18341900705479293470
23559900 14 18341891845225557764
23845131 108 17619929261950205777
26918003 58 18201998803127602768
3004659 81 18113614629468879694
335352 9 18410011057643447101
4214541 1 18411419492693085488
5104073 3 18342453742817144368
559249 180 18261949653115327538
59755656 215 18408601431796649623
67856867 119 18188495787111867028
77779 3 18411982464295299640
8809292 202 18410013243038086386
9709674 26 18271811164172387366

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.68
2.66
0.66
10.26
0.16
0
-3.15
0.4
-2.99
-0.04
0.23
0
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.144

> <PUBCHEM_SHAPE_VOLUME>
208.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$