10233
  -OEChem-05062415163D

 47 49  0     1  0  0  0  0  0999 V2000
    3.9028   -1.9378   -0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -1.1885    1.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -2.9590    0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -2.2833   -0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.8621   -0.4380 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3271    2.2681    0.6950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2863    1.1428    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    2.9299   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    1.5204   -2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    0.7885   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    1.7414    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308    4.2044   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    0.4749    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.6702    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -0.2592   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -0.5562    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -0.9296   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.6607    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    1.0147    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622   -1.6578    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    0.0176   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -1.3187    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -3.2567   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -2.6277   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    3.0463    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    3.5337   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    3.4034   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    1.5918   -3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.9537   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.5503    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    1.3530    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    4.1955    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    4.6026   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    4.9064    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.7598    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.5437   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -0.9399    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    2.0484    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856    0.2887   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -1.8463    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -3.9510   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744   -3.3267   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -3.5373    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -3.0027    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -1.7611   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -3.4147   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -3.0063   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  2 40  1  0  0  0  0
  3 20  1  0  0  0  0
  3 44  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10233

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 0.14
12 0.27
13 -0.15
14 -0.14
15 -0.15
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 -0.15
22 0.08
23 0.28
24 0.28
3 -0.53
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.45
44 0.45
5 -0.81
6 0.41
7 -0.14
8 0.27
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 cation
6 14 18 19 20 21 22 rings
6 5 6 7 8 9 10 rings
6 7 10 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
26

> <PUBCHEM_CONFORMER_ID>
000027F90000000A

> <PUBCHEM_MMFF94_ENERGY>
89.4957

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.618

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18044664087507812392
11221954 11 11350320080893677798
11578080 2 18115010953428961228
11582403 64 16113099191871581816
12156800 1 16332663963040546359
12403259 327 16915394190479496554
12422481 6 17325513011515191785
12553582 1 18335998535324441386
12633257 1 17201372762665149418
12788726 201 18262526866370458040
13004483 165 18337111159455879308
13681431 1 18116441512413420908
14863182 85 17909827978833134528
16752209 62 18045506304882899896
16945 1 18265617580597258352
18981168 100 14202229617308450433
20600515 1 18114168774750062802
20602899 9 17620752786777852576
20626108 58 18270107049998320619
20775530 9 18412548716736486023
21344244 181 17766540371279519333
21452121 199 18337105782183386768
21864079 5 11241964901976936395
23419403 2 17767076069201457281
23559900 14 18200031734076272712
238 59 17616819172449848415
26353 1 18040438797524505516
2637199 183 11170176619320274203
3027735 51 17905317438702280359
404807 78 15953557271300408887
463206 1 18129662048943010311
57527585 21 11532210699895910931
81228 2 18261116205942184928
90525 40 17463431416322849984

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
6.33
4.3
1.83
0.18
1.24
0.32
-7.02
0.69
1.03
1.34
-0.39
0.18
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.851

> <PUBCHEM_SHAPE_VOLUME>
257.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$