17168978
  -OEChem-04252412503D

 37 38  0     0  0  0  0  0  0999 V2000
   -2.1697   -1.9922    0.5476 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -2.8130   -1.1371 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    2.7304    0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.8033   -0.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    1.1514    0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -0.4111    0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    2.2982   -1.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -0.9438   -0.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502    0.0174    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    0.5270    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789    0.8475    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -1.3390    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -0.4591    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630    0.9347   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035   -2.2396    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    1.9035   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082   -1.3407   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.2364    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    0.2739    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    1.2345    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    0.7141    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911   -0.5274   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714    1.8624    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7447    0.4482    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    1.3806   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663    1.5530   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8309   -0.0564   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -2.0194    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207   -3.2977    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6627   -2.1075   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    0.5279    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    3.2522   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    1.6549   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -1.6270   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    2.1916    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575    1.1850    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473   -1.2973   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17168978

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
47
40
38
54
23
58
56
26
13
53
25
41
50
28
55
30
27
15
37
36
42
8
5
29
57
51
21
10
48
33
4
44
11
16
49
31
9
14
34
19
22
12
45
43
35
20
32
18
24
52
17
39
7
3
46
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.09
11 0.18
12 -0.14
13 0.1
15 0.18
16 0.72
17 0.5
18 0.71
19 0.05
2 -0.38
20 -0.15
21 -0.15
22 -0.01
3 -0.57
31 0.37
32 0.37
33 0.37
34 0.37
35 0.15
36 0.15
37 0.15
4 -0.28
5 -0.57
6 -0.49
7 -0.8
8 -0.49
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
5 1 9 10 12 13 rings
5 4 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0105FA5200000002

> <PUBCHEM_MMFF94_ENERGY>
54.1437

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340760564194374240
10366900 7 18131060516153081561
10411042 1 18046351005720106771
11578080 2 16879614982753414807
12011746 2 18411413999303469437
12107183 9 17610892392907402762
12236239 1 17530964705027973362
12403259 415 18131347553175718224
12596602 18 17676485086154617584
12916748 109 18412831304778924578
13214271 11 18411136957307936719
13402501 40 18342177777808642120
13533116 47 17531518776941376194
14117953 113 18260548883828224757
14251751 93 18411696582808880394
14341114 176 18335145284658398704
15042514 8 18195250137747692546
15196674 1 18337955696097391488
17844677 252 18409456903667256472
17980427 23 17968383437148990591
19489759 90 17967250914017539459
19784866 170 18410858754832600379
200 152 17489867129171347035
20645477 70 17489597706427153718
21033648 29 18059844083054958720
21267235 1 18262527008542047043
21315764 268 18409442618590491432
221357 26 17988921150557228808
2297311 6 18410585006248626754
23402539 116 18261108599565594311
23557571 272 18336554884319557275
23559900 14 18410848889092365569
34934 24 18335415734791943443
350125 39 18411704317892272416
351380 180 18409449206610861546
3545911 37 18335703818910705458
4214541 1 18409168801265805816
474229 33 18342739628408950966
59755656 215 18341054030060593382
9981440 41 18187372004143931667

> <PUBCHEM_SHAPE_MULTIPOLES>
427.9
14.39
2.63
0.97
15.93
0.27
0.22
-2.14
-0.5
-2.35
0.34
-0.63
-0.01
1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.203

> <PUBCHEM_SHAPE_VOLUME>
249

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$