3084655
  -OEChem-04262409333D

 28 30  0     0  0  0  0  0  0999 V2000
   -0.5163    2.3421    0.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -1.4403    0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    1.8536   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -2.2145   -0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    0.2987    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.9584   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -0.1800    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -0.0887   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    2.3037   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    1.1743    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    0.8640   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -1.2233   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    1.2982    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   -1.5542    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.4962    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -1.0961   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    0.1634    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694   -2.9631    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    2.9808    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    2.7319   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -2.2157   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734    2.2815    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761   -0.5934    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629   -3.0175    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -3.5342   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -3.4455    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -2.9964   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -0.5875   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3084655

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.08
11 0.54
12 -0.15
13 -0.15
14 -0.06
15 -0.14
16 0.08
17 0.08
18 0.14
2 -0.15
21 0.15
22 0.15
23 0.15
27 0.45
28 0.45
3 -0.57
4 -0.53
5 -0.53
6 -0.12
7 0.05
8 0.03
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
34

> <PUBCHEM_CONFORMER_ID>
002F116F00000001

> <PUBCHEM_MMFF94_ENERGY>
48.0622

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.651

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409444769561913852
10616163 171 18340771532433461582
10967382 1 18410575093421903018
10980938 120 18410012178039119210
11132069 177 18410568500483716457
11471102 20 18410007753906520741
11578080 2 17459455668418524452
116883 192 18197783189388829430
11806522 49 18265612272096483167
13140716 1 18339926995844229402
14144814 61 18411700997507584049
14178342 30 18054205894464353706
14576447 43 18127680750532549223
14790565 3 18049167966636040084
15042514 8 17400638226025734946
15196674 1 18410856598305051255
15442244 35 18267586806001297400
15536298 74 18341895186383053424
16945 1 18265899240157049712
17492 89 18410575093438669251
17804303 29 18197782085603456614
18186145 218 17603581915608054531
200 152 18059006306860573671
20281475 54 18412825776549346635
20559304 39 18410855426401419712
20645477 70 18410571764796212887
21267235 1 18411146804976966722
21501502 16 18412267198867403376
21634736 98 18337395946348221390
221490 88 18336273400610584794
23184049 29 18266739074204940190
2334 1 18411136943837368262
23366157 5 18113622253489426158
23402539 116 18411692218942655654
23463225 33 18411419479660334686
23559900 14 18340480046446711346
2748010 2 18411134706090731500
3312278 4 18340209695155702985
335352 9 18050568443611354709
34934 24 18341044202747866101
394222 165 17534056656448883584
5104073 3 18411138056297176427
7364860 26 18413107247631925634
8809292 202 18334018276312767011
9709674 26 18336270118986694690

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
7.35
2.74
0.6
2.36
0.44
0
2.26
-0.01
-1.5
0.01
-0.02
0
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.876

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$