168268667
  -OEChem-07212422543D

 48 51  0     0  0  0  0  0  0999 V2000
    4.4101   -3.2943   -1.1090 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    2.5989   -0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    4.9253    0.6047 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1279    4.0863   -1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.7369    0.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    3.9758   -0.0500 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.0068    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -2.1293    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -1.0300   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.0465    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -1.3488    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -0.2525   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    0.8205    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -2.3729   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -1.3015    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -0.2084   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    0.0690    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    2.0097    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -0.8278    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    2.6264    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.9676    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.5208   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -2.8006    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -1.3538   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -2.4936   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -3.0895    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -1.2108   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707    0.6301    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449   -1.9952    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -1.2321    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.6737   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -0.8288   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    1.0252    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    1.7970    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -2.9456   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -2.9761   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -1.8555    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005   -1.1337    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    0.7462   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -0.7432   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    0.8097    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -0.4001    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    2.7753    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    2.0700    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -2.2170    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.3353   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -3.6882    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -1.1186   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
168268667

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
14
20
22
9
15
23
2
7
12
6
19
8
10
17
21
3
16
18
4
11
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
17 0.44
18 0.57
19 -0.14
2 -0.57
20 0.3
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.19
3 -0.52
4 -0.52
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.66
6 0.8
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
6 19 21 22 23 24 25 rings
6 7 8 10 11 13 15 rings
6 7 8 9 11 12 14 rings
6 7 9 10 12 13 16 rings
6 8 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0A07937B00000001

> <PUBCHEM_MMFF94_ENERGY>
79.7501

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.28

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18193845829782012169
11101153 10 18337122155864406830
11477941 20 18196392338162375566
11578080 2 17241582005908868500
11833330 49 18192993716901864912
12160290 23 17620455927386121312
12173636 292 17471850299773665964
12553582 1 18265050241081836866
12707595 3 18335416859335078731
12714826 92 17913485736455240650
12788726 201 17903636289507335930
13004483 165 18194679272501178558
13257819 37 17185604516103481396
13383661 66 16398028236989954270
133893 2 18197479925953433447
13681431 1 18340475751173499200
14022347 108 18191572069646743531
14508225 48 18267579105309721148
14713325 29 17617673050470987386
14856354 85 14835825280633122470
14863182 85 16746804260444289019
14955137 171 18193299415710279737
15042514 8 17905897976240589761
15309172 13 17469593470369238961
15463212 79 17469325838451613346
15475509 8 18127126360749395061
15502722 9 18194402422829725320
15664445 248 18269858461623164550
16752209 62 17974556997154289003
1813 80 18342453699313712507
18915476 22 18120933064873433535
20101258 96 18267318529817829160
20567600 347 17686336873089350414
20602899 9 17405727246622017192
21120745 212 18124616197199377828
21304303 282 16891691902856636796
21344244 181 17046845590532790518
22907989 373 17903918851305646412
23114952 82 18190449635878891349
23175994 123 18337113371780859095
23366157 5 18263078979952034209
23419403 2 13780213852753704184
23559900 14 18339913930664497769
23566358 27 18267872863887883147
255183 313 17551523136704535528
26353 1 18337944598149591476
3091708 16 9429089004781402512
314173 41 18410295795851725947
3298306 158 18047760583478517828
376196 1 17539095735176126801
4280585 95 18338786850190625442
458136 41 17977395150177008233
46194498 28 17760882525145918887
6138700 20 18338241591603330116
6287921 2 17827087499849928887
6669772 16 17836938067984816532
70251023 43 18340481261891113087
7364860 26 18266743665219148153
81228 2 18124022447317825000
84936 31 18195521730046171236
9981440 41 17762889270767466729

> <PUBCHEM_SHAPE_MULTIPOLES>
479.64
6.8
4.89
1.45
0.66
6.98
0.14
-5.91
1.25
-5.58
0.35
0.11
-0.49
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.798

> <PUBCHEM_SHAPE_VOLUME>
262.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
