58138482
  -OEChem-05082402153D

 34 36  0     0  0  0  0  0  0999 V2000
    1.3950   -1.6161   -0.2528 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    0.3522   -0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398    0.4084   -0.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    2.0662    0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    0.7965    0.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -0.4512   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    0.7871    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.4065    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -0.7680    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -0.6207   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    0.2180    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580    1.8934    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -2.1043    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700    0.4901   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -0.1321    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    1.7319    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -2.4543    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -1.4683    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031    0.8955   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -0.9462   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7229    1.3284   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -1.6099   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    1.2616   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    2.8679    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -2.9162    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    2.5888    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -3.4935    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937   -1.7698    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889   -1.6740    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   -1.2732   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7907   -0.8735   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5498    0.7948   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158    2.1540   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    1.7039    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58138482

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
4
8
11
10
12
1
7
3
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 -0.36
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.43
4 -0.57
5 -0.57
6 0.04
7 0.23
8 0.33
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
1 5 acceptor
5 1 5 6 7 8 rings
6 6 7 10 12 14 16 rings
6 9 11 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03771F7200000002

> <PUBCHEM_MMFF94_ENERGY>
67.8627

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18408322220246162987
10411042 1 17831866016862804235
10835480 77 18271522104584508568
11089746 13 18343015597126610476
11315181 36 17775007911639514176
11405975 8 18335982055877694754
11796584 16 18409168831647555818
12107183 9 18047183060205027090
12236239 1 17458062685458650234
12403259 415 18271526527909673928
12596602 18 14996296828598782221
12788726 201 17987798493123614577
13402501 40 18410853252900632837
13668630 136 16200153204982697125
14931854 50 18272083843399265725
15042514 8 17975138948666254467
15183329 4 18410857629571962602
15196674 1 18339644554990350848
15242439 84 18413671326787231960
15788980 27 17917712435187587158
17093844 174 18334856151617875546
17834072 8 18413108351090426164
17844677 252 18264779920398574016
200 152 17346600785093471971
20281389 69 17967810539750858116
20645477 56 18333449837902460863
20645477 70 17489595515281572382
21033648 29 18270390719539718304
21054139 6 13110959821051130076
21065198 57 18338799043354547162
21150785 3 16128649769195073972
21236236 1 18339360868559624515
21267235 1 18337681922028899003
21279426 13 18412832378394290990
21421861 104 17677600974556263482
21709351 56 18411978104597572046
221357 26 18130783439102153633
2215653 11 18202287987618108726
22224240 67 13479139003489277049
23402539 116 18412822512205383830
23402655 69 18343864420013530783
23559900 14 18342453776955453040
2838139 119 18342171155486419693
293599 30 18334010575868577431
29717793 49 17418099810609187980
300161 21 18335134297736631034
3004659 81 18334580136357084958
335352 9 18411983546959465446
34934 24 18335415764276602243
3545911 37 18409449189489053505
4072396 5 18341602695316720026
4073 2 18041847324081786138
4214541 1 18410576218581937435
5104073 3 18409729603382178090
542803 24 16660361506623753278
559249 180 18410009944704189346
56616090 46 18334014994841812011
59755656 215 18339365171720865806
59755656 520 18260542325634799983
6328613 192 18260838124306396020
633830 44 17749948998466644866
77779 3 18338237184280536538
90127 26 18188215424040568912

> <PUBCHEM_SHAPE_MULTIPOLES>
413.43
15.51
2.18
0.71
1.21
0.31
0.03
-4.99
3.31
-1.3
-0.22
-0.14
-0.02
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.053

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$