54676162
  -OEChem-05102409113D

 37 40  0     0  0  0  0  0  0999 V2000
    1.3741    2.6254   -0.0821 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -2.4147   -0.0420 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -2.7038    0.8777 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -2.7481   -1.2820 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    2.5692    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -2.1944    0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    2.1674   -0.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -1.1102    0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -0.1114   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -1.0662   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092   -0.9420    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    0.2327    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    1.6126    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    1.8914   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    1.2755   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -0.6161   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    0.2755   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    1.6280   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    0.0941   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -2.0976   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    1.2795    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3326    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -1.1496    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    0.1704    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -0.8869   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530   -2.1133   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -1.8580    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -0.8860    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8860    0.1711    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    0.1307   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745    1.7469    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    2.3572    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052    2.9793   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    1.5610   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726   -2.0101    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768    0.1405    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    2.4368    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 37  1  0  0  0  0
  6 23  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676162

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.14
14 0.14
15 0.17
16 -0.14
18 0.3
19 0.06
2 -0.34
20 1.16
21 -0.01
22 0.12
23 0.62
24 -0.14
3 -0.34
35 0.37
36 0.15
37 0.45
4 -0.34
5 -0.53
6 -0.57
7 -0.57
8 -0.49
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
5 1 17 18 19 21 rings
6 7 9 15 16 17 18 rings
6 8 19 21 22 23 24 rings
7 9 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
44

> <PUBCHEM_CONFORMER_ID>
03424AC200000001

> <PUBCHEM_MMFF94_ENERGY>
66.5883

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17258496643973160135
10493431 412 18340205296882656848
10616163 171 18194683893917442838
10967382 1 18410289250753628740
1100329 8 18338511941854614802
11578080 2 17201346623462310418
12236239 1 18060699499080486237
12553582 1 18337944701413688908
12592029 89 18336549300503194923
12715332 25 18272645727588445702
12788726 201 17632309951340345504
13140716 1 18338519629735564617
13583140 156 16878764063621565204
14178342 30 17980181308694796664
14341114 176 18335428963038027273
14790565 3 18411426111011354953
15196674 1 18410292505959037397
15209289 33 18408885135723743003
15256400 18 18410576167158666713
15442244 35 18411134766204423300
15536298 74 18413106156436153228
16945 1 18194113238386783428
1813 80 17095242531495552772
19591789 44 18409728430650208087
20028762 73 18201715167951868855
20261772 1 18412546530776733163
20510252 161 18342739624056201945
20739085 24 18263662683193490585
21197605 99 18339652247646718923
21267235 1 18409736136428185558
21279426 13 18265615377215296733
23184049 59 18410295817500051005
2334 1 18410569574273078164
23402539 116 18271799133689214941
23558518 356 17827636169195294536
23559900 14 18342734088539143658
2748010 2 18337946788282407325
335352 9 18338795589910613228
34934 24 18339358694878541060
350125 39 18410014291342747228
3680242 22 18263925432386539258
5104073 3 18409445882026918664
6138700 20 18194403286635571262
633830 44 18202003175167147989
69090 78 18411133662360898435
9709674 26 18411419544480788446

> <PUBCHEM_SHAPE_MULTIPOLES>
454.24
9.41
3.13
0.78
0.13
0.59
-0.01
-1.55
2.06
-0.85
-0.16
0.45
0.13
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.21

> <PUBCHEM_SHAPE_VOLUME>
244.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$