11256664
  -OEChem-09272321093D

 42 44  0     0  0  0  0  0  0999 V2000
   -4.0759    1.1047    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    2.7671   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    1.5027   -0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105   -1.5653    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5955   -1.4859    0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -0.7777    0.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -0.6907   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    0.2309    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.4842    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -0.8516    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    1.5820   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    0.1118    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.4376   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    2.5966   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    1.2270    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    2.4666    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -2.2186    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    0.4759   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    0.0265    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058   -0.8171   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907   -0.2932   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212   -0.7026    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553   -1.3787   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857   -1.7882    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528   -2.1262   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -1.3178    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -0.8446    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    3.5784   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    3.3380    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738   -2.5766    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -2.9375    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -2.2196    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -1.5035   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    2.6439   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    0.1580   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -1.5338   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    0.2871   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033   -0.4407    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781   -1.6388   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9846   -2.3701    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5712   -2.9707   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385   -1.8901    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  3 18  2  0  0  0  0
  4 26  1  0  0  0  0
  4 42  1  0  0  0  0
  5 26  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 26  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11256664

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.17
10 0.17
11 0.08
12 -0.15
13 0.4
14 -0.15
15 0.08
16 -0.15
17 0.14
18 0.54
19 0.08
2 -0.53
20 0.36
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.66
27 0.15
28 0.15
29 0.15
3 -0.57
33 0.37
34 0.45
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.5
5 -0.57
6 -0.62
7 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 4 5 26 anion
6 19 21 22 23 24 25 rings
6 6 8 9 10 11 13 rings
6 8 9 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
7

> <PUBCHEM_CONFORMER_ID>
00ABC35800000001

> <PUBCHEM_MMFF94_ENERGY>
83.1132

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.909

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12103846761011462983
10693767 8 18198330939833266367
11135926 11 18336542721367878919
11607047 403 16551681568329636619
12166972 35 17821733852990423180
12236239 1 18131075965456504097
12403260 363 18408890620318436716
12422481 6 17131840858552774343
13533116 47 18340487871930287904
13782708 43 18131628963717629386
13862211 1 18408606954839365754
14020679 6 13038892352661680390
14251764 18 18411702097926488590
14347332 77 18410856529580618244
15064981 113 14635686706282643899
15183329 4 18333447655669398942
17349148 13 18333455334896318321
17780758 139 17346321479929632497
200 152 18411983598451807841
20028762 73 18343582945264362334
21130935 74 18129382601881452914
21150785 3 17530970198307112366
21267235 1 18409456881395692171
21709351 56 18333449837897621741
21814621 53 16056048909355340546
22393880 68 18334284354269513021
23402539 116 18410013204293917805
23522609 53 18051730781958465640
23559900 14 18188213228990864864
2838139 119 15357981131231611815
3383291 50 18335138704758861914
397830 11 16844994801958264186
4098825 35 16805877378472378415
484989 97 17969232302885928523
5104073 3 18202847647094280024
5718773 13 18410291376963205574
59682541 52 13984649327293507560
6328613 192 8286200556562790550
7495541 125 17060053778513529488
7970288 3 18201154472982787527

> <PUBCHEM_SHAPE_MULTIPOLES>
495.76
16.83
2.66
1.07
10.37
1
-0.2
-13.37
-1.8
-0.35
-0.04
-0.77
-0.41
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1089.086

> <PUBCHEM_SHAPE_VOLUME>
266

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$