4783081
  -OEChem-04192417003D

 37 39  0     0  0  0  0  0  0999 V2000
   -4.0818   -2.0939   -1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    0.1557   -2.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    2.1203    1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    2.9125    1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -0.2097    0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    0.9429   -0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    1.5750   -0.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    0.7592   -0.5961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    0.2958   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    0.8155   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    1.7067   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    1.7516    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843    2.1787    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.0503   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    0.6294   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -1.4334    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -0.0480   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -2.8453    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -3.1983   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821    0.2371   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059   -1.1073    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -0.5597   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -1.9042    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627   -1.6303    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487    0.2000   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    0.9125   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    1.6057   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    2.6884   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.7975    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    1.5182   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759   -3.5211    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -4.1419   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    1.0682   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503   -1.3836    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558   -0.3465   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -2.7384    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027   -2.2506    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4783081

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
41
48
24
22
30
39
21
35
32
5
36
11
15
46
47
14
27
29
13
12
37
45
26
20
49
50
51
8
34
42
31
17
40
9
6
18
53
25
43
23
33
7
52
44
16
10
3
28
2
19
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.28
10 0.69
11 0.36
12 0.63
13 0.63
14 -0.04
15 0.57
16 -0.15
17 0.12
18 -0.15
19 -0.01
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -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 -0.57
5 -0.57
6 -0.42
7 -0.42
8 -0.55
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
5 1 14 16 18 19 rings
5 6 7 10 12 13 rings
6 17 20 21 22 23 24 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>
2

> <PUBCHEM_CONFORMER_ID>
0048FBE900000001

> <PUBCHEM_MMFF94_ENERGY>
40.0104

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17916032248213816745
11045515 52 17821726109476196748
11370993 144 13830136087760646116
12596602 18 18410572882241791296
12633257 1 17916040112662463899
12760667 363 18411416246062086023
12969540 37 17688587590824510703
12988421 55 17695076500626022449
13103583 49 17988378060490139507
13631057 29 18408601487267149522
14211702 104 18338519638995886278
14251740 79 18040718081994250035
14844126 61 18344145882654128395
14848178 5 18261104231283173954
14950920 106 17203048602948420923
15250474 111 18188481360005438034
17780758 139 18342457019397136089
17857418 61 18187361017796481146
18927931 339 18202848746700287839
19377110 9 18271800272731475432
20775530 9 18042961154988413987
21054139 6 18040997341717271370
21315759 148 17989211417690469574
22393880 68 17530950397890627813
2303208 19 17060347284542657142
23466295 7 17387148644171101835
23559900 14 18336254760573969261
25122255 55 18341337687107829494
329604 57 18335703879467833798
4015057 19 16515980254072594644
484985 159 18410575094086963587
497634 4 18260548896686570612
5104073 3 18202563977916678288
531348 171 17024295332653490526
5486654 36 18409175428352916513
559249 180 18335137553991767389
6431902 208 18261113010428916482
7495541 125 18343015606465715952
7970288 3 18193838365107882459
9981440 41 16772393907732554393

> <PUBCHEM_SHAPE_MULTIPOLES>
449.62
14.19
3.18
1.34
18.84
0.99
0.04
11.19
-0.67
-4.03
-1.04
-0.91
-0.31
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
979.971

> <PUBCHEM_SHAPE_VOLUME>
244.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$