3083581
  -OEChem-05052422383D

 28 29  0     0  0  0  0  0  0999 V2000
    1.5839    1.6036    0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    1.3819    0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -2.6783   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -2.4448   -0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -0.5703    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574    0.8202    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -0.6623    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -1.3176    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    0.7296    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709    1.4726    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.2326   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    0.9818   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887   -0.3449   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -1.4492    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    1.9371   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    1.7733   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    2.5566    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.8000   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -2.4039    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -0.9255    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -1.6501   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    2.5182    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    2.6318   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    1.4240   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -3.0115   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    2.4999   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    2.2442   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    0.9048   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083581

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.16
10 -0.15
11 0.47
12 -0.06
13 -0.14
14 0.14
15 0.14
16 0.28
17 0.15
18 0.15
2 -0.36
25 0.45
3 -0.53
4 -0.57
5 0.09
6 0.08
7 -0.14
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
6 1 5 6 11 12 13 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
14

> <PUBCHEM_CONFORMER_ID>
002F0D3D00000001

> <PUBCHEM_MMFF94_ENERGY>
54.8316

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16465864810863863038
10608611 8 18410011043798845225
10967382 1 18339081462801978721
11132069 177 18411414016741756024
11471102 20 18194116313894499749
11543360 7 15482383244190087360
11680986 33 18339084783017621826
12382932 28 18411700989070773376
12730499 353 17754168684088259501
13140716 1 18337959974058749067
13380535 21 18410866446702075257
13380535 76 18411978061758668410
13897977 150 18410856512611570085
14325111 11 18410857672078803120
14614273 12 18262511610498449093
14790565 3 15596126966938936033
14897335 6 18411695478432631452
14911166 2 18122629357558769079
15042514 8 17833834155012363618
15196674 1 18411139151318546704
15219456 202 18410296903931578545
15442244 35 18124034533403118954
15536298 74 18343304751800173950
16945 1 18267022949646356683
18186145 218 18270126712131741909
193761 8 18411421704364073970
20510252 161 18272096049163246537
20645477 70 18200593601159858959
21267235 1 18339653312102106894
21501502 16 18410853261110304506
2334 1 18411420622211416627
23366157 5 18113622257700367690
23402539 116 18197209467784264239
23402655 69 18270669875835774453
23419403 2 17046498771844166248
23463225 33 18335699460099161848
23559900 14 18271526395520191254
238 59 17323196396418296285
25 1 18191864522818468165
2748010 2 18410582764286319207
335352 9 18338798888777805862
5104073 3 18410293618318527848
528886 8 18339356375084427073
53812653 166 18343020003736890504
63268167 104 18341336591273340945
7364860 26 18270402677187644678
9709674 26 18411705412781917806

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
6.06
2.61
0.66
0.3
0.82
0.04
-3
0.52
-0.11
0.18
-0.2
-0.11
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.055

> <PUBCHEM_SHAPE_VOLUME>
168.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$