135258377
  -OEChem-06142410133D

 39 41  0     0  0  0  0  0  0999 V2000
   -5.4809    2.2252    0.4414 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.6221   -1.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -1.7705    0.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -1.2752   -0.7465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -2.1082    0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -0.6450   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -0.9343   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985    0.6750    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -1.3786    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    1.7979   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -1.7073   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -2.4818    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -1.3045    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    3.0839    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -0.7344   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477    0.3766   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -0.7873    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132    0.8795    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301    0.3071    1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    1.1229   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4611    2.1449   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    4.1363    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.0506   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -1.7180   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    0.9173    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393    0.6227    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -0.5921    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -2.2698    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    1.8898   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    1.5563   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -2.1291    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -3.2370    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -2.9606   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -1.1388   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.2288    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    0.7052    2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    0.9132   -2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0326    2.8486   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    5.0697    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 22  3  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135258377

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.2
11 0.57
12 0.44
13 -0.14
14 -0.2
15 -0.15
17 -0.15
18 0.04
19 -0.15
2 -0.57
20 -0.15
21 -0.11
22 -0.18
3 -0.21
31 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.18
4 -0.21
5 -0.73
6 0.23
7 0.09
8 0.09
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 22 hydrophobe
1 5 donor
5 1 16 18 20 21 rings
6 13 15 16 17 18 19 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>
2

> <PUBCHEM_CONFORMER_ID>
080FE10900000001

> <PUBCHEM_MMFF94_ENERGY>
31.81

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 18339084787734387694
10928967 22 11891333175175314776
11089746 13 18336540534659891038
11315621 136 10087653610979051928
12422481 6 17969769956130867884
12596602 18 14201695125364967900
12633257 1 14779846935690808883
13103583 49 13768220358854497743
13941219 33 9079118890946970679
14251764 30 9223228559362259333
14251764 38 18342462491386483376
14739800 52 17750223708917512937
14848178 5 8790620169222342012
14848178 96 18342455976094610264
14950920 106 13984669173994718141
14951699 99 17968668228067625228
16067690 210 17676472943808285929
1768 210 18268133418200364133
17868525 174 18336823101201568090
17870717 6 13542459839957751641
1813 80 10737579262952133139
193927 3 11095872783567954515
21033648 29 17894915143711714480
21388113 180 18409447011809226932
22122407 14 18339652131112695145
23559900 14 18341900649993716078
25122255 55 10375880674924884472
2748736 6 18270388512322757960
2838139 119 18337666413281314237
314194 84 8214130837869063762
3472631 163 18270680862303575655
437795 96 18261662791955047333
5104073 3 18113897195488947714
56633871 153 8718531832088701305
57724786 102 18201455670010815130
60123966 16 18202569471548647244
633830 44 18410849975925079550
7970288 3 9078243645226410521
88748 71 8574170348933284632
90127 26 18260554450111120930

> <PUBCHEM_SHAPE_MULTIPOLES>
435.79
16.14
3.76
1.4
7.38
3.23
0.03
13.1
-0.77
4.53
0.45
-1.84
0.14
1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.045

> <PUBCHEM_SHAPE_VOLUME>
249.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
