68071
  -OEChem-05082422163D

 31 33  0     1  0  0  0  0  0999 V2000
   -0.2534   -0.8393   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    2.9414   -0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.9496    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -2.7803    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    0.2935    0.3493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6225    1.5557   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006    0.6192   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -0.0157    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    1.8152   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -0.6436   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895    0.7437    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -1.7871    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    0.5117    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -0.8274   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -0.4025    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -1.6651    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    0.2273    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.1118   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.5845   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    0.4142    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    2.4195   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    1.4502   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -2.7726    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    1.1472    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -1.2398   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -0.3162    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    0.6385    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -1.7413   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528   -0.8052   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    1.8134    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -2.5124    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68071

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
4 -0.53
5 0.42
6 0.06
7 0.09
8 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
21

> <PUBCHEM_CONFORMER_ID>
000109E700000001

> <PUBCHEM_MMFF94_ENERGY>
55.3122

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.552

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060416937271496799
10411042 1 18265332794796964970
10616163 171 18129100211544056047
10622 236 17986363742409537639
10967382 1 18409729603651040068
11471102 20 18335982051187244116
12107183 9 17911248213096640289
12236239 1 17989489631974372219
12553582 1 18264483997015294738
12670546 56 17917708020077504793
13134695 92 18407759244027429765
13140716 1 18049721021010613648
13167823 11 18272933830069114983
13533116 47 18342174509987545243
13544653 18 18260551086797858335
13862211 1 18408601432070891058
14251717 144 18410008866271278390
14576447 43 18199459051405374351
14739800 52 17131538548863901248
14790565 3 17975984477102320540
15042514 8 17545037105249465834
15196674 1 18410292480395039873
15375462 189 18272653463003874441
15442244 35 18340772546240577905
15536298 74 18343584053096125944
15848700 24 18335700520734472838
15848702 151 18341333305855643271
16945 1 18335706095554842588
17357779 13 17895181204356950469
17492 89 18341050834605503111
17818456 19 17844542006628848713
1813 80 18338812103928056142
18186145 218 17313104138015943603
19422 9 18201719548469752831
200 152 18272083929440399773
20281475 54 18343014497741687151
20645477 70 18260824916806816939
21065198 48 18273500074452031753
21267235 1 18412271609719993878
21641784 216 17822872878892589244
221490 88 18190466145759810555
22182313 1 18189033353317809100
2255824 54 18339083816549811980
22646028 1 18202281416307543963
22646028 28 18272086098024682183
23402539 116 18339356353599404682
23559900 14 18410008874903476154
2748010 2 18264193722024790308
2871803 45 18113897117778492170
33824 294 18336262431406061376
474 4 18193556889814141057
5104073 3 18343306959603347059
5281201 14 17676486138031143701
573450 72 17704072885210009851
602551 16 15410324585221225717
7064713 232 17632574899319459867
7364860 26 18340205292819661656
7970288 3 18264202513327895579
8272917 22 18410579512816663301
83771 10 18410292467246186035
84936 182 17841995786522367857
9709674 26 18262241122538964787
9971528 1 18411134736255885184
9981440 41 17476347783178444321

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
9.67
2.32
0.84
6.57
0.39
-0.02
-3.29
-0.7
-2.99
0.19
0.81
-0.03
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.389

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$