5389102
  -OEChem-04262405193D

 33 35  0     0  0  0  0  0  0999 V2000
    0.9178    0.7891    1.1533 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -2.2526   -0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    1.3036   -2.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -1.0726    1.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.7527    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.2113   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    0.8918    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -1.4707    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -1.2100   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3140   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -0.3232    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730    1.9313    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -2.8043   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250    0.7299   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    1.8456    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    0.1242   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199   -0.0052    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    0.8735   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7926    0.7442    0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965    1.1834   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.6273    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -1.1754   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    2.8002    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -3.2533   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -3.5202    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -2.7017   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229    0.6802   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    2.6507    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -0.1061   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -0.3397    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247    0.9859    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349    1.7671   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    1.0006   -2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5389102

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
15
7
6
1
8
14
4
5
2
16
12
9
13
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.2
10 -0.15
11 0.1
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 0.4
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.6
5 0.12
6 0.09
7 0.1
8 -0.04
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
5 1 5 6 7 9 rings
6 11 16 17 18 19 20 rings
6 6 7 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
35

> <PUBCHEM_CONFORMER_ID>
00523B2E00000003

> <PUBCHEM_MMFF94_ENERGY>
70.8554

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261663818688711213
11471102 20 18202008715980576786
11543360 7 15051733122734187704
11595378 159 15936402334305583700
11725454 13 18259703406240695171
11796584 16 12967134886669919908
12236239 1 16988849350012087009
12403259 415 18114187380574626207
12730499 353 18411708668683580995
12788726 201 16271378387446297123
12892183 10 16226043379691268297
12969540 114 18411975866835162581
13402501 40 18259700090848046677
13583140 156 16806429448429879977
13965767 371 14710003594867486837
14251764 30 15696292227063322383
14848178 96 18201434852405136512
17870717 6 13470694745787848617
18186145 218 18343019995062312882
193927 3 10952052289976914424
19784866 34 18342740714840446250
19862831 5 16702303455411922883
200 152 16917074360416537792
20374829 77 11887956532106164985
20645477 56 18261680349643189619
20645477 70 18130798841086764766
21033648 29 18259696804897215636
221357 26 18130505249886187793
231179 274 18261110777187574280
23227448 37 18265053711430723060
23402539 116 17632582647429672152
23402655 69 17918278640388647744
23557571 272 17968392211814661459
23559900 14 16734113306473303203
25 1 18343866614847587002
335352 9 18271816722540407414
341906 21 16805603638183310765
350125 39 18053954119218188891
4028521 119 18410008849059897104
4072396 5 18343294839517074986
474 4 18272935998869194723
4921388 177 14333412280956625855
574716 61 17489579074131055573
633830 44 18059020488425970291
7808743 9 17677627525848609196
9862886 166 12679459798840732660

> <PUBCHEM_SHAPE_MULTIPOLES>
398.72
11.04
2.15
1.4
0.55
1.08
-0.46
-6.65
-1.76
-0.99
-0.15
1.62
-0.39
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.813

> <PUBCHEM_SHAPE_VOLUME>
219.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$