52984121
  -OEChem-05122402343D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.9109    2.4765   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732   -2.0156    0.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    0.2992    1.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -1.0161   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    0.5636    0.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    0.0884   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -0.0704   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745    1.3529   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -1.0435    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -0.9113    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    1.4853   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    0.3532    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -0.8233   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -0.9327   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -0.2945   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    0.4347    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    3.7212   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -0.3901    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -3.2774    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -2.0058    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    2.4314   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496    0.4611    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -1.3155   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -1.5176   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    0.9635    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    4.5041   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    3.9336    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    3.7805   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -4.0435    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -3.3479    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -3.4989   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187    0.2276    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52984121

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
1
19
16
18
14
15
4
8
11
20
10
9
3
7
17
2
6
12
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.09
16 0.16
17 0.28
18 0.63
19 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.65
32 0.5
4 -0.57
5 -0.62
7 0.31
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 18 anion
6 5 7 13 14 15 16 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0328793900000005

> <PUBCHEM_MMFF94_ENERGY>
78.4776

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268131095102838882
10366900 7 18130494250258138501
11056379 131 18337117773884577646
12107183 9 17396129146114345722
12173636 292 17976540516410710045
12236239 1 17167864145023026099
12403259 226 18343016714050235576
12403259 415 17988918934670407280
12553582 1 18261947548744973987
13140716 1 18339647836314151865
13214271 11 18343860022283498541
13583140 156 18128511826936277882
13675066 3 18060414725305297422
14289901 80 18260834757035607328
14347424 109 17688615057932634859
15042514 8 18408611357560801675
15099037 37 18412544327274069479
15219456 202 18060138700119696694
15309172 13 16702303446716610470
15961568 22 18262236742068611580
16945 1 18336829676406140237
18186145 218 11098121246028260679
18927931 339 18409736148722763742
19141452 34 18130511933287823359
200 152 15647051564357984359
20510252 161 18197779895381522169
20645477 56 18194406589117151821
20645477 70 16844446025671109622
20693207 138 17771931353720062838
21065201 7 18339359661351755810
21079973 296 18342176674060166566
21339142 51 18408035213446715741
21650355 55 18409167731808282581
21728266 224 18187632613952973818
22094290 60 18410013208699531376
22943178 12 18130227030610238446
2297311 6 18411430496378075654
23175994 123 17203611471328800096
23366157 5 17681558361644093469
23402539 116 18334008393503088270
23493267 7 18197492922719649944
23557571 272 18271251512637908684
23559900 14 18269276760148574838
23845131 108 17547871659396196265
2748010 2 18268978946994911605
474 4 16806746155856991084
5104073 3 18273211976583322146
573450 72 18114733833690519722
6442390 28 17836380250443791945
7364860 26 17834963344969331533
77492 1 17240486883652986349
81228 2 18337966584356497001
9709674 26 18270685242606267334

> <PUBCHEM_SHAPE_MULTIPOLES>
362.55
9.08
2.92
0.89
9.02
1.25
-0.01
-3.82
0.77
-4.48
-0.16
0.68
-0.06
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.864

> <PUBCHEM_SHAPE_VOLUME>
198.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$