478957
  -OEChem-03242317003D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.1649   -1.2308   -0.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -0.5834   -0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -2.3935   -0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    2.7435    0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -2.1415    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -3.0431   -0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    0.8522   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.9646   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -0.5112   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -0.3384   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    1.7536   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -1.0479   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -0.6661    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    2.0248    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    1.2434   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -0.1332   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    3.2380   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962    1.7261    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447    0.4034    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.0415    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -0.8192    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    3.0589    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    1.9224   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    3.7699   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    3.5675   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    3.5351    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    0.2257    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -2.5446   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994    2.3692    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -1.5579    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812    0.1147    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788   -1.2097    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604   -3.0765    0.0733 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 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
478957

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
10 0.14
11 -0.14
12 0.08
13 0.09
14 -0.15
15 -0.15
16 0.08
17 0.14
18 0.08
19 -0.15
2 -0.36
20 0.63
21 0.28
22 0.15
23 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
33 0.5
4 -0.53
5 -0.65
6 -0.57
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00074EED00000001

> <PUBCHEM_MMFF94_ENERGY>
62.3365

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.009

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334290959644085154
10319926 262 18269815577076204618
10608611 8 18411699915250100621
10616163 171 18411985766724762967
10967382 1 18266743467534419437
1100329 8 18411421678810853625
11132069 177 18339080380781534408
11578080 2 17202184391504473809
12403259 226 18338512057576482733
12403260 363 18338229470149942790
12500047 106 18338794516227012397
12633257 1 18411143510816191641
13140716 1 18411693288653711288
138480 1 16392964312002710185
14178342 30 18338504288238672312
14223421 5 18339361993112867477
14790565 3 17907026070971646840
15042514 8 18338232653237875162
15196674 1 18410575102386539908
15375462 6 18195249046983534021
15442244 35 18409730685740302956
15536298 74 18342177825364745888
16945 1 18411422838208813069
17492 89 18338237175506589690
17804303 29 18411422812608002724
1813 80 17168715107458008918
200 152 18201431515088375063
21267235 1 18410302435876277799
21501502 16 18336271231419881236
221490 88 18264777725696490586
22182313 1 17917164800892722478
2334 1 18123190379092921269
23366157 5 17969784266740235076
23402539 116 18270389491295219780
23557571 272 18201450155283408518
23558518 356 18188777274224081193
23559900 14 18339916125255986528
23622692 118 18341603880052382535
2748010 2 18123477076718124580
2871803 45 18264202672583628231
312423 11 18188219813106722357
3286 77 18262234529631991396
335352 9 18338235968483246613
34934 24 18337948966168228354
350125 39 18338803411136041361
4214541 1 18410575063193556181
4409770 3 17608632939299186588
5104073 3 18411982485585800032
7364860 26 18268712890829591184
74978 22 18410575067747252701
7832392 63 18411419471049625828
8809292 202 18334861653212694027
9709674 26 18413113861359867991
9981440 41 17541662055445171384

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
8.36
3.25
0.65
3.48
0.49
0.05
-2.41
1.08
-1.94
-0.02
0.29
-0.02
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.88

> <PUBCHEM_SHAPE_VOLUME>
213.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$