9834501
  -OEChem-05042420033D

 28 29  0     1  0  0  0  0  0999 V2000
    1.4544   -0.2182   -0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    1.8584    0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -2.7815   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    2.4274   -0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    0.3577   -0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.9813    0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    0.7051   -0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -1.1652    0.3459 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    0.7741    0.6969 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6845   -0.4090   -0.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3671    1.1400    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    0.8116   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5978   -1.7454    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    1.2214   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -1.4356    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -0.5594    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784    0.5438    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.4333   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    0.5127    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.1870    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    1.6854   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -1.8034    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -1.9306    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    2.6103    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -2.6060   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -2.5054    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755   -0.6279    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -2.1624    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9834501

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
8
5
11
10
9
12
6
3
7
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
12 0.58
13 0.28
14 0.84
15 0.39
16 0.5
2 -0.68
24 0.4
25 0.4
26 0.06
27 0.4
28 0.4
3 -0.68
4 -0.57
5 -0.3
6 -0.51
7 -0.66
8 -0.85
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0096100500000002

> <PUBCHEM_MMFF94_ENERGY>
41.0127

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.878

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410568461860873500
10618630 7 18333732437844189347
10922523 26 18335417920207415855
10967382 1 18337953509890160619
11769659 78 18334572395749916203
12032990 46 18334581274053978507
12932764 1 17703780448822748916
13296908 3 18335419054210553167
14144814 61 18410292506001099137
14252887 29 18262809574229214107
14325111 11 18410291393710324201
15219456 202 18413384328350846176
15375462 6 18410291427938187388
15442244 35 18195809570290807232
15775835 57 18058732536395977678
16945 1 18340756152265993444
17804303 29 18266183824706069502
17990270 104 18340202973732539570
19049666 15 18269266872542885656
20201158 50 18412261769875741050
20510252 161 18411981356267999905
20559304 39 18261398887614762468
20645477 70 18341605997661300079
21501502 16 18340769256110941320
23559900 14 18410285879088354228
2748010 2 18337102354756871037
31174 14 18201997767713521345
5104073 3 18410011018255687889
5902787 121 18047181965389409690
7364860 26 18412826876472463518
74978 22 18193837042083115472
81228 2 18186525388848887337
9709674 26 18408605855048604827

> <PUBCHEM_SHAPE_MULTIPOLES>
285.87
6.36
2.3
0.79
2.93
0.45
0.04
1.24
0.63
-0.95
-0.15
-0.28
-0.04
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.924

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$