22118182
  -OEChem-04262416473D

 49 50  0     0  0  0  0  0  0999 V2000
   -2.6799    1.1984   -0.0395 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    0.2305    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    2.4722    0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    1.1253   -1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    1.2349   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.6400   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -0.9479   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    0.4425   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    2.7282   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.7580    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    1.5291    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -1.5640   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -1.7769   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    3.3544   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    3.3654    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    1.3342   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    1.3454    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -1.3739    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -2.9619    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -2.6435    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -2.6529   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204   -2.7644    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -3.5570    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    3.1676   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    2.5833    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -1.2691   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    3.7358   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    4.2475   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    2.6795   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    4.1465    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    2.6468    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    3.8668    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    0.4087   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    2.1368   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    1.4226   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784    0.6171    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    1.0930    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    2.2917    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -0.8713    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -3.6767    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -3.6512    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -2.7941    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -2.1460    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -3.4116   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -2.0176   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -3.1873   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016   -3.2304    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -4.6394    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    0.2124    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 49  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22118182

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
11 0.14
13 0.14
18 -0.15
19 -0.15
2 -0.68
22 -0.15
23 -0.15
3 -0.65
39 0.15
4 -0.65
40 0.15
47 0.15
48 0.15
49 0.5
5 -0.14
6 -0.14
7 -0.14
8 -0.01
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 11 16 17 hydrophobe
3 13 20 21 hydrophobe
3 9 14 15 hydrophobe
4 1 2 3 4 anion
6 10 12 18 19 22 23 rings
6 5 6 7 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
01517F2600000001

> <PUBCHEM_MMFF94_ENERGY>
134.9619

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410857620581224666
1100329 8 18193840344802254987
11578080 2 17345449605220544683
11680986 33 18410012113314215387
12035759 4 17974602137677139694
12553582 1 18195529186251997190
13140716 1 18410572860181633130
14178342 30 18341325694872895224
14223421 5 18263926716486860195
14790565 3 17832448735853960241
16752209 62 18193550301597578958
16945 1 18194399987773172518
19591789 44 17833285481028554491
20028762 73 17120027967539053470
20510252 161 18054795245502700248
20905425 154 18342182163154952286
22182313 1 18411421738955882046
2334 1 18410574032660153814
23419403 2 15963057717477893026
23559900 14 18270407088662623926
238 59 17830412350098191431
2748010 2 18411139151561503686
350125 39 18409739460237422786
589210 1 18410572864197031698
7364860 26 18269551650739810986
81228 2 17977378339807140290

> <PUBCHEM_SHAPE_MULTIPOLES>
459.57
5.14
4.89
1.14
0.12
1.14
-0.07
-0.47
0.04
0.11
0.07
-0.11
-0.42
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.778

> <PUBCHEM_SHAPE_VOLUME>
261.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$