439924
  -OEChem-07012623213D

 33 34  0     1  0  0  0  0  0999 V2000
    1.5002    0.5224    1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -2.1995   -1.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -0.8731    0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    3.2575    0.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    1.0003   -0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -0.9602    0.3899 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6685    2.3506   -0.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -0.8615   -0.8165 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1206   -0.0687   -0.5659 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1682   -0.7714    0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6274    1.0547    0.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1624    2.2805   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.1059    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -2.1941    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -0.0415   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -2.4011    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -1.3103    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    1.1093   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -0.3834   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    0.2647   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.5273    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.3470    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    2.0558   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.7096   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -2.6007   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -0.3213    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.0417    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -3.0036    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -3.3954    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    2.8645    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -1.4732    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    2.5263   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    3.1721   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 18  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
439924

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.77
11 0.28
12 0.28
13 0.21
14 0.21
15 0.09
16 -0.15
17 -0.15
18 0.54
2 -0.68
25 0.4
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.37
33 0.37
4 -0.68
5 -0.57
6 -0.21
7 -0.8
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
5 1 8 9 10 11 rings
6 6 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B67400000001

> <PUBCHEM_MMFF94_ENERGY>
56.0321

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261105262766265741
10608611 8 18338517555065504241
10922523 26 18343023297913411878
10967382 1 18265332815638240107
11615756 256 18337116773141795389
116883 192 17982176626110009902
11715629 250 18124878120862334768
13134695 92 17418087677294726944
13764800 53 18113345210729223651
14250199 8 18342174475285006405
14648413 74 18339082691431566392
15219456 202 18341897441019571682
15375462 6 18050007993371123294
15442244 35 18334853926893355258
15775835 57 17895193268550676187
16945 1 18270417026356876002
17041 50 18341341024054084710
17134986 127 18262792944247530599
18186145 218 18271254824105010523
18219364 16 18262244305104508313
20233049 118 18188491268325697084
20304884 271 18337389447756584937
20361792 2 14979964682858471243
20510252 161 18265055906718375547
20645477 56 18407763625226062447
21501502 16 18338238296297205990
21524375 3 18114742616909442523
21618674 68 18123471841401098895
22802520 49 18340212972057416323
23114952 82 18127716974186159086
23402539 116 18341038619675542230
23557571 272 18264215888050220511
23558518 356 18115870883111078819
23559900 14 18341613673416775594
25 1 18266459806709641823
2748010 2 18123191465619296979
3060560 45 18266449906878544703
3524813 1 18187640246199659573
5939293 188 18410285930696897360
6049 1 18266479735141727939
6333272 397 18335136480112676377
7097593 13 17896855760439459386
7364860 26 18268996560592274664
74978 22 18408321098726987898
7832392 63 18408037411894912584
81228 2 17897454006645310131
93112 12 18410857667804688023
9709674 26 18412548738337747623

> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
6.63
2.96
0.86
1.71
1.15
0.05
1.54
0.79
0.12
0.03
-0.34
-0.13
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.793

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
