5318116
  -OEChem-04232406003D

 31 32  0     0  0  0  0  0  0999 V2000
   -4.7271    1.0761    0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    2.0263    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    0.2818   -0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    2.5055   -0.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -0.7169   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.3315   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -0.4817   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -0.3242    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -2.0210   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    0.0706    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.5373    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -2.2819   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -1.2361    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    0.3561   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -0.8010    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    0.5598   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -0.5971    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    1.7062    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167    0.0832   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -0.2785   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   -2.8461   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -0.7732    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -3.2992   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -1.4544    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    0.7639   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528   -1.3348    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    1.0953   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -0.9711    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205    0.7022    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    2.9500    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877    0.7682   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318116

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 0.08
11 -0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 0.08
2 -0.65
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 0.45
3 -0.53
30 0.5
31 0.45
4 -0.57
5 0.03
6 0.09
7 -0.18
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
22

> <PUBCHEM_CONFORMER_ID>
005125E400000001

> <PUBCHEM_MMFF94_ENERGY>
63.7012

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18059563702788583635
11045515 52 17458338684747828093
11132069 177 18272092682304265023
11315181 36 18260547865920649870
11578080 2 17825357886492547637
12107183 9 17612581234030090858
12236239 1 18187082858539609230
12390115 104 17843977953048238785
12403814 3 18113617855337712501
13167823 11 18260544515936174178
13897977 58 18409450284336507341
14386348 63 17060341833680733166
17834072 33 18187364355038635718
19050596 39 18259982682325856282
200 152 17603300474959271347
20300324 65 18410294735078628162
20645477 56 18343865498008097999
20645477 70 15357962440298875842
21033648 29 16630234836572832698
21033650 10 18192738686492502348
21065198 48 18114456778203579314
21267235 1 18337678623910681943
22646028 1 18114176449846116386
2297311 6 18201446899481991574
23175994 123 16486977327522182403
23402539 116 18411696612314592950
23557571 272 18131358517836860486
23559900 14 18129953282163908886
2838139 119 13901364590218590299
3268164 11 18272360971219752453
3545911 37 18413109437854373550
4214541 1 18411699864042451718
474 4 17315081189035838076
5104073 3 18338234967766215168
542803 24 18186801391963026534
573450 72 18336256894919261090
59755656 215 18202008681542282718
67856867 119 18189897689969597780

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
11.41
1.97
1
10.47
0.46
0.11
-0.66
0.09
-2.83
-0.06
0.63
0.13
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.34

> <PUBCHEM_SHAPE_VOLUME>
200.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$