60142185
  -OEChem-05152403273D

 39 38  0     0  0  0  0  0  0999 V2000
   -6.0961    0.3851    0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6064   -0.5758    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    1.4393   -0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -0.6179   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    0.2624   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    0.2293   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -0.5355   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -0.6003   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    0.3474    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.2518    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665   -0.4758    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -0.6008    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    0.2186    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131   -0.3492    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4748    0.6214    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -1.2058   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -1.3276    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    0.9443   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    0.8883    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117    0.9329   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    0.8325    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -1.2008    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -1.1777   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008   -1.2185   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -1.2892    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    0.9876    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    1.0296   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    0.9057    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    0.9109   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -1.1310    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944   -1.0991   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473   -1.2714   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -1.2049    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3650   -0.9995    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3613   -0.9682   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4353    1.2567    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4317    1.2876   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4298    0.0885    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349   -0.0513   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60142185

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
8
2
4
11
30
36
34
35
44
31
16
7
40
19
39
17
13
24
3
25
6
41
10
9
21
12
18
27
37
29
14
38
22
43
23
5
26
32
28
20
15
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.28
12 0.06
13 0.66
14 0.28
2 -0.65
3 -0.57
39 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0395B26900000001

> <PUBCHEM_MMFF94_ENERGY>
5.4714

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.357

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18343582945944122927
11315181 36 18131636699554811147
11638347 137 16660358161144852258
12091667 2 18413671314804429511
13533116 47 17168132405028978594
14123256 10 18411136930820454665
14251764 18 18202567267713602129
14251764 46 18344145891481296578
14729087 3 17748821896370035749
17834076 25 18410573989446431431
18006028 8 17561363980953797409
20281389 69 18260264148860487788
20621476 8 18187644686984398535
20767249 213 18413671322328786262
21130983 4 18411702097003523896
21150785 3 15626504990902004581
22224240 67 17385723612418284443
23035841 295 11097855194516454217
23521765 1 18341894091182262659
33532 11 9727641591710420460
33684 2 18413388726787656483
42788 4 18410573985156732390
59567204 34 17560243519288416217
8209 1 18411136935104891951

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
26.31
0.9
0.6
11
0.1
0
3.4
-0.29
-0.57
0
0.05
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.382

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$