6476411
  -OEChem-04262422203D

 37 38  0     0  0  0  0  0  0999 V2000
    1.6771    0.3994    0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372    2.2259    0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940   -0.0997   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    2.6487    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -1.4234   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -1.1936    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -0.4544   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    1.0241    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -2.7242   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -0.8744   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120    0.0383    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    0.7777   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102   -1.0253   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    0.1408    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.9609   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -2.8968   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -1.7951   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    1.3628    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    1.5328    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    3.1889   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    1.1084    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -1.9534    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.6330   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -3.5951   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    0.2245    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    1.4967   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -1.9993   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -2.9603   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179   -3.9037   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -0.7959    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    2.2924    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    3.4857   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    4.0841   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387    2.8407   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    1.6111    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.7721   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878    0.8390    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  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
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6476411

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.71
2 -0.36
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 0.08
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 1 10 13 14 18 19 rings
6 5 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062D27B00000001

> <PUBCHEM_MMFF94_ENERGY>
75.4886

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 17975697512819022239
11370993 144 18262516992124288463
12107183 9 18191012414250470554
12596602 18 14924233771261726614
12633257 1 18263349322442267343
13402501 40 18337390448653127381
14251764 75 18054797183023951009
14466204 15 18410568522649545698
14790565 3 18192715768610463804
15081414 286 18272664428482518868
1601671 61 18412262865947008726
17834072 32 18411982417077150075
20621476 66 18410860975425624876
21054139 6 10879997965258483284
21279426 13 18342182116348343902
21421861 104 17895741891374576066
21864079 5 18411413986740379183
22182937 141 18412267263661470371
23227448 37 18342176678888117943
270888 7 18339359644050677637
27216 239 18334580148862458227
350125 39 18340207504939043083
474 4 18197775506214654007
5081480 168 17199421137994391167
508706 21 18339350963631362273
5104073 3 18113898225943703050
6328613 192 18262802994861815788
7226269 152 18059857277146954128
7808743 9 18410290311420750787

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
13.41
3.33
0.85
10.82
0.53
0.03
8.22
1.04
-3.22
-0.35
-0.9
0.03
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.954

> <PUBCHEM_SHAPE_VOLUME>
228.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$