11595259
  -OEChem-05092403553D

 38 40  0     0  0  0  0  0  0999 V2000
    4.1475    0.0576    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    2.0968   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -1.8526   -1.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1885    0.4341    1.8038 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5399    1.8406    1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    0.5255   -1.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.3292   -1.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    0.6894    1.3074 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8187    1.1206   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082   -0.5973   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781    0.3816    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    1.5137   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -0.2114   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776    2.0833   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503    1.7178    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -1.9336    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561   -0.0044    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.4306   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085   -2.2993    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -1.3366    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -1.0400   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.9177   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -2.0962   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -0.3081    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262   -1.6235    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    0.8939   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    2.5456   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -0.9577   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    3.1241   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    2.4869    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -2.7030   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5858    0.7312    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292   -3.3361    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3027   -1.6219    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -0.0085   -2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    1.1207   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600   -3.0868   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140   -2.1784    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 25 38  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
11595259

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
73
55
14
47
45
54
39
71
46
41
62
15
3
29
59
66
44
72
63
31
19
23
37
65
57
50
70
26
17
60
35
33
28
11
67
6
24
52
48
56
53
36
68
13
42
32
61
22
34
20
16
49
12
64
8
43
51
25
40
18
5
58
2
4
9
30
21
27
38
7
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.28
12 0.2
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.57
19 -0.15
2 -0.57
20 -0.15
21 0.05
22 0.71
23 -0.15
24 0.22
25 -0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.37
37 0.15
38 0.15
4 -0.52
5 -0.52
6 -0.43
7 -0.43
8 0.96
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
5 1 21 23 24 25 rings
6 10 11 16 17 19 20 rings
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00B0EDFB00000001

> <PUBCHEM_MMFF94_ENERGY>
55.043

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18059856164175261516
10029044 110 15194179120238811393
10378564 45 8935002564562167908
10753850 27 17313107475463962775
11088757 655 18189334739852555251
11809386 21 16805319973142622029
1200032 147 11527409107554179263
12124843 1 8358259207585154363
12166972 35 15719400554916220087
12390115 104 12967127220754664005
12596602 18 16988568996085689575
12708847 88 15358554106746686140
13782708 43 17750787745867250002
14251751 18 18334863818303271081
14428016 204 14836135330052867659
14840074 17 14836126546280504555
15183329 4 8646776599083529724
15188451 53 17312817178097035534
15326921 28 17828765037432175021
15348495 7 18342455902874418080
16110190 28 18342179998628753975
16120349 67 12902364835339398367
16126227 98 17985256633506587408
17349148 13 15936981730010476116
17780758 139 18410859828885582701
190975 80 18335984271674682723
19377110 9 18337677511129076436
20028762 73 17894917325640218362
20621476 91 18186796993584089252
21315759 148 18342181016335594790
21315763 87 18408891728134961570
21585480 29 18271803583460827055
21623969 137 18202562869746023738
21637258 2 16805324413874880223
23389318 12 14129061384268816754
2838139 119 11383835918216985087
312425 54 18336830788412150305
3383291 50 17822300127876883803
38570 142 11455902364319432997
3882209 13 17622991805397268999
397830 11 18411979165665685132
4258327 124 15554438592703995857
50009960 94 17973726076356560963
5104073 3 18341048502326549802
5364581 5 18343300400951571321
559249 180 17967540043791626733
57724786 102 14261083034178856701
59682541 35 18334852862158437848
59682541 52 11386357162640363736
6443934 186 18261114136163755796
9689198 14 16343425107027886064

> <PUBCHEM_SHAPE_MULTIPOLES>
470.2
19.56
2.43
1.64
13.39
0.18
-0.12
7.29
-12.45
-1.75
0.09
0.92
-0.21
2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.371

> <PUBCHEM_SHAPE_VOLUME>
254.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$