54737212
  -OEChem-05072417533D

 31 34  0     0  0  0  0  0  0999 V2000
    1.3408    1.8505   -0.4293 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    1.3356    1.6743 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987    2.6214   -0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -1.8694    0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -1.3971    0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    0.7173   -0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -0.6598    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.4484    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.8603   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.5379   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.7993    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.4096   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    1.2934   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -1.6630    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -0.2238   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -1.0592    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    0.3800   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427    0.6535    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535   -0.9257   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247    0.8289    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3357   -0.7504   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714    0.1270   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -2.7695    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -2.3555    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -2.5314    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    0.6445   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -1.6100   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    1.5120    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9170   -1.2958   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    2.7571   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475    0.2638   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737212

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.3
11 -0.15
12 0.31
13 0.12
14 -0.15
16 0.62
17 -0.14
18 0.19
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.15
4 -0.57
5 -0.49
6 -0.57
8 0.06
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0343393C00000002

> <PUBCHEM_MMFF94_ENERGY>
58.0778

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.743

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17903634082522698890
10595046 47 18272368711035610687
10763959 59 17749103383261224237
10912923 1 18202568392741774033
11045977 3 17676496063637449515
11089746 13 18202003265662173656
11471102 20 18334573564313161222
12107183 9 17552084995878330987
12166972 35 18410856585858551481
12236239 1 18343863321050412295
12403259 415 17749098981135672645
12616971 3 18412547596044628057
12670546 56 18272931635129810768
12788726 201 17917445206375363496
13140716 1 18334299798871760634
13167372 99 18340771442608309569
13533116 47 18342737404037690002
13583140 156 16660641903743079545
13675066 3 17385726927974449694
13760787 5 18334857225095890261
13862211 1 18335134250798218714
14251764 18 18412822487269127194
14528608 73 18342739662652528052
14739800 52 17702934976643764912
14790565 3 18409733941383808493
15081414 286 18113620127022420020
15183329 4 18341896285578254927
15196674 1 18336265738093315095
15788980 27 16587743148623136119
17349148 13 18272091599471333523
17834072 33 18272650168758573109
17844677 252 18259987046060342485
19489759 90 16773798082627894067
200 152 18272647965936202895
20028762 73 18343578512921565854
20511986 3 18200296780101410481
20612939 158 18334295383534292132
20645477 70 18335416855477811918
21033648 144 18262790895036577405
21033648 29 17240749705861278077
21033650 10 17273166576907398800
21267235 1 18335705997155749058
21641784 216 17604727559901772196
23402539 116 17988918968718551949
23536379 177 17847061068997596823
23557571 272 15554180215580991833
23559900 14 18337107964748985490
23569943 247 17981049613301599578
29717793 49 18130787845432020942
3004659 81 18413110550651732454
335352 9 18408042923197894246
345986 75 18191289495437993360
34797466 226 16056883588577572361
34934 24 18337387274951376740
350125 39 18335702694051767436
4073 2 17968381268174895874
4340502 62 16008743615328320952
474 4 18335704974626134257
5104073 3 18262235633412284706
542803 24 18273496779943070765
57724786 102 17458638842801017581
59755656 520 18114179744682547363
67856867 119 18130499846442666153
7495541 125 16845565452603268427
90127 26 17458343030890909605
9971528 1 18260264170393411772
9981440 41 17331950028982709897

> <PUBCHEM_SHAPE_MULTIPOLES>
427.62
13.48
1.94
0.9
3.26
0.25
-0.06
0.2
0.48
-2.15
-0.02
0.97
0.11
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
961.393

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$