25355
  -OEChem-10101915273D

 37 36  0     1  0  0  0  0  0999 V2000
    2.4447    0.1109   -1.1631 S   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5246    0.1931   -1.6051 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -0.0695   -1.4732 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.0287   -0.4972 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    1.5538   -1.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    1.1119    0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -1.3384    0.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.1801    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187   -1.5733    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    0.8896    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.1079    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -0.0611   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    2.4834    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -2.6385   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    3.3047    1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -3.6500    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -2.3319    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -1.8883    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -1.6154    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    0.7372    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    0.8638    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.9046    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514    0.8774   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532   -0.8527   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827   -0.2931    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    0.6815    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.0677   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    2.7834   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092    2.6479   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -2.8500   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -2.7010   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    4.3709    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    3.0037    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    3.1438    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -4.6668    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -3.4479    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -3.5882    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25355

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
8
21
26
29
15
13
4
10
31
3
11
20
18
5
17
27
7
25
32
28
6
23
19
2
22
16
12
9
24
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.11
12 0.42
13 0.28
14 0.28
2 -0.48
3 -0.68
4 1.47
5 -0.5
6 -0.55
7 -0.55
8 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
4 8 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000630B00000001

> <PUBCHEM_MMFF94_ENERGY>
15.8311

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18202274827548156582
11036077 51 18339082566782881291
12500047 106 18339358561549821816
12596599 1 18114183051390029566
12788726 201 18342470265598685205
13032168 30 17896601884922644338
13275264 69 18122084232125834043
13294875 104 17333949555496865197
13533116 47 18269824350803287735
14115302 16 18261102010980027077
14178342 30 18334851715117443562
14787075 74 17111865210256182900
187816 3 18340473531213295911
192875 21 18412536622261191221
20645477 70 16660360372752381030
21524375 3 17840878378134835189
23402539 116 18271515447432062029
23503958 8 18409728478438537890
23557571 272 18267016339908161050
23558518 356 18269845207549254831
23559900 14 18265041599823642140
23598288 3 18266745877343967143
539174 4 17617928141637620307
6992083 37 18040722441364508013
81228 2 18272379667740165541
90127 26 17775004596737190080

> <PUBCHEM_SHAPE_MULTIPOLES>
327.06
8.1
3.43
1.65
5.83
0.95
0.21
-0.67
0.07
-4.39
-2.41
-0.28
-0.52
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.484

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$