5334
  -OEChem-10091913343D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.2868   -3.1276   -0.3713 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -4.3738    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -3.1033   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    2.6386   -1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    3.0802   -1.1426 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3328    3.5011    0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -2.5861    0.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    1.0501    0.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.7186   -0.0241 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9271   -1.8980   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.2329    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -0.7778   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -2.0356    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    0.0671    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    0.2047   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -1.0531    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -0.8182   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -0.3548    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    1.3823    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    0.4943   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    0.9577    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    2.2340   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    3.0325    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -2.9245    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -0.6526   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427   -2.8954    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.0413   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -1.1723    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -1.4968   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -0.6760    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.7885   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    1.6217    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787    0.8766    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    3.3252    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    3.9333   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    2.4324    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 33  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
5334

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
13
3
16
6
9
4
7
10
2
12
17
8
14
5
15
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
10 -0.01
11 0.2
12 -0.15
13 -0.15
14 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.13
2 -0.65
20 -0.15
21 -0.15
22 0.57
23 0.06
24 0.42
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.37
4 -0.57
5 -0.52
6 -0.52
7 -0.76
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_CONFORMER_ID>
000014D600000001

> <PUBCHEM_MMFF94_ENERGY>
62.068

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.848

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 17692529331869306064
10670039 82 18192165999748436332
10871710 139 18121784086519936741
10937287 8 18411417293437955172
11221954 11 18336273344596174625
11640471 11 17915446212842313711
12107183 9 18263348245349657458
12403260 363 18338499864285629267
12633257 1 17823405007922933640
12655364 131 17173162752388539640
12788726 201 18124296449236569935
13134695 92 17545041498600407911
13965767 371 18041278742877580940
14251751 93 18193277618688240856
14251764 75 18270692973616556785
14466204 15 18049433748044123402
14957384 54 18335133159870783322
17492 54 18126826417345117087
20510252 161 18196657503993643739
20621476 13 17975690593669426197
21095088 737 18198613526589197893
21475661 188 17682395845828083597
21860390 5 17765428743047568263
21864079 5 18410576162789703440
22907989 373 18269825566537053527
3117164 225 18337372917276737520
469060 322 17759260869358059850
474 4 18194675965376107361
5048184 11 18410295826127519440
5939293 188 17832703474305676139
7808743 9 18267586999644519808
9981440 41 18408878546990736395

> <PUBCHEM_SHAPE_MULTIPOLES>
432.89
7.98
5
1.31
7.42
0.28
0.01
-10.41
-0.16
-1.68
0.44
-0.49
0.07
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.366

> <PUBCHEM_SHAPE_VOLUME>
244

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$