16547
  -OEChem-05042412153D

 25 25  0     0  0  0  0  0  0999 V2000
   -0.0003    2.0964   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -2.0601    0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -2.0603    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    1.0671   -1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    1.0662   -1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    0.0347   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.0350   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.7320   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -1.3591    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -1.3594    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0563    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    0.7613   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.7618   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073    1.1702    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    1.1705    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -3.1430    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    0.8517    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    2.2585    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    0.6978    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935    2.2597    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    0.7081    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.8407    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.4426   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -1.4592   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769   -3.0115    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16547

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.08
11 -0.15
12 0.42
13 0.42
14 0.06
15 0.06
16 0.15
2 -0.53
23 0.45
24 0.45
25 0.45
3 -0.53
4 -0.57
5 -0.57
6 0.09
7 0.09
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
55

> <PUBCHEM_CONFORMER_ID>
000040A300000001

> <PUBCHEM_MMFF94_ENERGY>
50.5239

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338235959813871998
10980938 120 18337113375853936057
11132069 177 18335975445817810176
11206711 2 18265613380250838903
11680986 33 18338511946255460322
12382932 28 18410002252153589568
12423570 1 16166346813258432677
12491281 212 18342185448651907457
12524768 44 18339365145471137303
13140716 1 18410573942207599066
13380535 21 18338529585263859374
13380535 76 18410281519353715862
13897977 150 18412822477893124472
14178342 30 18340483456107360849
14614273 12 18261942059333268199
14897335 6 18411689985248457759
15775835 57 18411147925926260889
16945 1 18410293613981738332
18186145 218 18270966734767900805
193761 8 18410293609686926934
20510252 161 18055356000637987200
20511035 2 18411698768631034782
20525323 117 18268420403145075618
20715346 28 17895763893884935997
21029758 27 17829343384341386966
21501502 16 18410576188470161195
22802520 49 18059029323168417254
2334 1 18410012164785458894
23419403 2 11113256830959211084
23463225 33 18333724737083820354
23493267 7 17386297479999269304
23552423 10 18260829289189298606
23559900 14 18271820055714948420
2748010 2 18410862061493357126
276578 36 18341065029033806544
528886 8 18410853265447417904
53812653 166 18271241715711797072
63268167 104 18340764849764607033
6333449 129 18342454897609438680
7364860 26 18200591381015499654
81228 2 18050287273440366683

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
4.92
2.3
0.94
0
0.97
-0.09
-1.92
-0.36
0
-0.12
0
-0.4
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.72

> <PUBCHEM_SHAPE_VOLUME>
157

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$