60193459
  -OEChem-04242400033D

 49 52  0     1  0  0  0  0  0999 V2000
   -3.4922    2.1904    0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    1.4648    2.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    1.1040    1.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    0.4897    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -0.6936   -3.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.7407    0.6336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3075   -0.2899   -0.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5078    0.5939   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -0.7088   -0.6646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7653    0.2809    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -0.8335   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    1.1656    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -1.3699    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    0.3772    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -0.7007   -2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -1.2100    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -2.5254    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -2.2056    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -0.0182   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -3.5212    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -3.3611    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    1.0978    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    0.0040   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    2.2359   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    1.1422   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    2.2582   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    2.2928    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.7537    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    0.2411   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465    0.9880   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -1.5841   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7112    0.4520   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    0.4515    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   -1.4196    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -1.4098   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    0.2172    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -0.5185    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -2.6940    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    1.2104    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911   -2.0978    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -4.4181    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -4.1356    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.8565   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    3.1405    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    1.1597   -3.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    3.1439   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224    2.1213    3.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    3.1476    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354    2.4936    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193459

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.2
11 -0.2
12 0.63
13 -0.11
14 0.28
15 0.38
17 -0.15
18 -0.15
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
3 -0.36
30 0.1
32 0.1
33 0.1
34 0.1
35 0.1
38 0.15
39 0.4
4 -0.51
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.56
6 0.22
7 0.11
8 -0.1
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
4 4 6 7 9 rings
6 13 16 17 18 20 21 rings
6 19 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
03967AB300000001

> <PUBCHEM_MMFF94_ENERGY>
90.1749

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17539179173536752580
10366900 7 17024327235460010086
11582403 64 16769823494523078336
12166972 35 18264769866123117322
12633257 1 14491031726585079628
13009979 54 17769940077964254010
13583140 156 18266725910277877781
13617811 41 18261663888109782205
13726171 33 17632312163506835881
14022347 108 16917066638239646475
14787075 74 18126571352005972011
14955137 171 18055630621105998918
15324115 91 18408039610891645331
15664445 248 13973674092155876898
161222 619 17338715298427176825
17980427 23 17128979916707966554
1813 80 17905894669670497974
19319366 153 18338782507805096791
19765921 60 18343014531885056922
19930381 70 18113620088425294669
20600515 1 16607756756094546642
22149856 69 18260845804308821179
2255824 54 18261676956946437086
23419403 2 16617851363210603962
23559900 14 18114460038025955651
238 59 18261687986348230202
350125 39 18113907091199390802
4340502 62 18261114093293087155
469060 322 17826812622233401891
474 4 18260548935029805572
5895379 119 16916229845381887208
59755656 520 18336547230708889958
9981440 41 17412729972239798192

> <PUBCHEM_SHAPE_MULTIPOLES>
528.08
8.82
3.21
2.46
9.86
2.82
-0.15
-4.4
-1.58
-3.76
0.93
-0.51
-1.28
-1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1145.828

> <PUBCHEM_SHAPE_VOLUME>
287.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$