71204391
  -OEChem-04252402193D

 37 38  0     0  0  0  0  0  0999 V2000
   -4.6218    0.0971    1.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    0.2648    0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -0.0338   -0.6397 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    1.7829   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    0.3811    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -0.6957   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -0.5256   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    2.5958    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572    2.5258   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -1.9741    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.4111    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.4761   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -0.1977   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503   -2.1344    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.2471    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.3122   -1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.9932    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.0975    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1729    0.2561   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117    1.8089   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490    2.7115    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.1013    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    3.5967    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    2.6385   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    3.5265   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.9810   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439   -2.8559    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -0.4467    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -0.5627   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -3.1212    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -0.1656    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -0.2751   -2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -1.0639    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -0.0079   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9111    0.3255    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2159    1.1679   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119   -0.6078   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  5  1  0  0  0  0
  2 17  2  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71204391

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.57
19 0.06
2 -0.62
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
4 0.14
5 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10

> <PUBCHEM_CONFORMER_ID>
043E7E2700000001

> <PUBCHEM_MMFF94_ENERGY>
60.3515

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18343584035926962170
10688039 33 18187364277133794812
11045977 3 18187369843970033947
11405975 8 18408605885609001507
11471102 20 18408602561203872842
12236239 1 17703787016181256758
12403259 415 17313096450035033693
12616971 3 18131912663824684775
12633257 1 17387117853223359288
13134695 92 18342448232416502112
13140716 1 18265324200524772714
13583140 156 18341055237104438211
13675066 3 17603590742414453999
14115302 16 17346593097207702086
14289901 80 18335140942530897555
14341114 176 18409172086657148899
15342168 16 18116716420195375004
15806764 133 17822282444878665269
16945 1 18410003360867003438
17834072 33 18343297111443978535
17980427 23 15768620188976099520
1813 80 18128830633826923134
18186145 218 18114450228199137175
18785283 64 17968661648151288652
20645476 183 17631728391097918903
21033648 29 17895741955456083333
21033650 10 16199613332194284785
21041028 32 18340482249606977356
21267235 1 18341334379998608206
21503847 285 18259703389256023781
22289505 5 18335413517939998532
22854114 111 18271240633432850688
23402539 116 18272644615951330877
23557571 272 14908190724133895712
23559900 14 18113340825113959555
31174 14 18187078447260049902
3286 77 18187646860206221255
3411729 13 15648198449607015620
3472631 163 16343692283567936184
474 4 18268143347779591360
495365 180 18337105765113800474
5104073 3 18340202002890687331
5895379 119 15697457571295884840
7495541 125 17603308154708956242
77492 1 17775277283746777998
81228 2 17760930646017056522
8272917 22 18412267220353010406
84936 182 17628904927174822416
9971528 1 18059574655493050650
9981440 41 17194575912790171552
9999458 23 18113619001751121670

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
10.3
2.1
1.26
14.29
1.14
0.14
-0.22
-1.55
-3.76
-0.09
0.51
0.31
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.939

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$