17253
  -OEChem-10091909173D

 30 33  0     0  0  0  0  0  0999 V2000
   -0.2441    2.2909   -0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -2.7585   -0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    0.0738   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.2581   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    0.3632    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    0.8148   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -0.5119    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.1438   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -0.7327    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -1.5948   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -2.3108   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -2.0468    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    1.6563    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    1.8440    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -0.8177    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -0.5206    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    1.8527    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    0.7637    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    1.5389    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    0.2099    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -3.3476   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -2.8895    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    2.5564    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    2.8889    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -1.8468    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -1.3641    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724    2.8608    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999    0.9102    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904    2.3386    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265   -0.0265    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17253

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.4
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.15
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 0.09
30 0.15
4 0.09
6 0.09
7 0.09
8 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000436500000001

> <PUBCHEM_MMFF94_ENERGY>
69.8976

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.511

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16969985862513218375
10493431 412 18411983585049811345
10608611 8 18410009892773834293
10616163 171 18339081604562565614
10967382 1 18410573963887604782
11132069 177 18409725196793204264
11370993 70 18411978057231540699
11578080 2 13684648674539651401
12011746 2 18410575063225244013
12236239 1 17918272022593117749
12251169 10 18410292510327779764
12390115 104 18198358431887331136
12403814 3 17749103400799529269
13132413 78 18340207483142109101
13140716 1 18409724101792698418
13583140 156 16661187209506761340
138480 1 17690561883816316359
14787075 74 18201153351600131633
14790565 3 18410583893789488660
15196674 1 18410575076073163827
15442244 35 18267020553360768594
15536298 74 18342177726263824686
16945 1 18337663105940465102
1813 80 17022905644492884732
19591789 44 18410293566837136510
19784866 170 18335143093892729320
200 152 18202274806527000909
20510252 161 18272091556801580105
20739085 24 18048062699814936241
21267235 1 18410302410090532803
21421861 104 17896873271216303930
23227448 37 18341611550753190479
2334 1 18265894846753600622
23402539 116 18342730836431249415
23463225 33 18335702719388495741
23559900 14 18271525274217501798
2748010 2 18264775372254937591
335352 9 18339079281507374846
34934 24 18408880745950895603
350125 39 18337110073562252940
3545911 37 18411703183677742056
4214541 1 18411418414382046080
474 4 17894917373005540924
5104073 3 18409449158986504938
59755656 215 18341900650161917478
633830 44 17986956241652532357
69090 78 18411979161228130639
7097593 13 17753310003523342914
7364860 26 18269838623301203246
9709674 26 18412549803268012895

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
8.61
2.63
0.63
0.16
0.61
0
-2.85
0.95
-0.09
-0.12
0.01
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.629

> <PUBCHEM_SHAPE_VOLUME>
205.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$