10710820
  -OEChem-04262415273D

 40 42  0     0  0  0  0  0  0999 V2000
    1.1997   -2.6386    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    2.6005    0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    2.1285   -1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -0.9755    1.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    1.8313    0.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -0.4339    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -0.9468    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    0.4183   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    0.8792    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -1.4339    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.3976    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -1.8375    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797   -1.8683   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    0.8665   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -1.2580   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -1.4195   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237   -0.0541   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -1.5804    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -0.4068   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    2.3928    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703   -1.0426    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    0.1309   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546   -0.1869   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    3.4371    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -0.3680    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -2.8255    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -2.0081   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -2.9388   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605    1.9265   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3378    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -2.1356   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    0.2943   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -2.2440    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -0.1658   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1085   -1.2896    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    0.7950   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364    0.2316   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    3.5341    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    4.3952    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    3.1564    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10710820

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.47
11 0.47
12 0.51
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 0.06
25 0.4
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.87
5 -0.54
6 0.11
7 0.09
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
6 15 18 19 21 22 23 rings
6 6 7 8 9 10 11 rings
6 7 8 13 14 16 17 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>
19

> <PUBCHEM_CONFORMER_ID>
00A36F2400000005

> <PUBCHEM_MMFF94_ENERGY>
92.7036

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18270116808411839553
10759866 29 17459175314053789491
11578080 2 12830647088328861726
116883 192 18412827979883478200
12035759 4 18261388910394898602
12236239 1 17418099849163809771
12553582 1 18341882009444715663
12760667 363 18201440246572485806
12788726 201 18340201895220663833
12954195 1 18269844120642888828
13140716 1 17977943820028698418
13402501 40 18334575767573719103
15081414 286 18267026239908355961
16752209 62 18339920420565953194
17357779 13 18410854364937972548
19784866 140 18409729543152538227
200 152 18060140937950723162
20775438 99 16834265939858043207
20871999 31 18337678512267464300
21236236 1 18342181007650610832
21267235 1 18411991281916204811
21279426 13 18337389331644645383
21641784 216 18261691293441724964
221357 26 18410566302124871895
22182313 1 18268970082024293744
23559900 14 18267583684072308872
23566358 2 18267302028184368838
25147074 1 18116434735487712954
2748010 2 17619362339172120682
2871803 45 18410011022677228742
3004659 81 18260266339742253534
3014063 31 18411136948032193280
3027735 51 18200319797068987835
329604 57 18408323263717559214
350125 39 18411141346664481280
46194498 28 17678176199262316493

> <PUBCHEM_SHAPE_MULTIPOLES>
466.34
11
3.02
1.04
1.39
2.1
0.18
-4.11
3.24
0.32
-0.52
0.68
0.06
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1021.553

> <PUBCHEM_SHAPE_VOLUME>
249.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$