3034391
  -OEChem-04252400253D

 36 38  0     1  0  0  0  0  0999 V2000
   -4.7079    3.0412   -0.4466 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    1.6706    0.0661 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.7628    1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -2.9195   -1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -3.7253    0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.4903    0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    2.2983   -1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452    0.8556   -0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    2.6575    1.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.1081    0.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    1.9820   -0.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -1.1130    0.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176    0.3984    0.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -1.9554   -0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1677   -1.2327    0.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5820   -2.5664   -0.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1663   -1.4762    0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0302   -0.4828   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -0.1034    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    1.1847   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    1.1736   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    1.4703   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -0.7770    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -1.2516   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -1.9008    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -2.8661   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -1.8877    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0241   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -0.9994   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -3.5663   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -4.0638    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.4874   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -2.0623    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664   -1.6354    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    3.0886   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    1.3518   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034391

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
41
49
32
18
8
46
51
9
31
42
25
6
50
3
37
30
29
11
47
17
27
21
16
44
34
15
1
36
40
33
26
2
23
14
35
52
7
39
38
19
28
24
22
45
12
48
20
43
13
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.38
10 0.05
11 -0.57
12 -0.53
13 -0.66
14 0.28
15 0.54
16 0.28
17 0.28
18 0.28
19 -0.07
2 1.51
20 0.04
21 0.14
22 0.68
23 0.44
3 -0.56
30 0.4
31 0.4
32 0.15
33 0.4
34 0.06
35 0.5
36 0.5
4 -0.68
5 -0.68
6 -0.55
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 12 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 20 cation
3 12 13 23 cation
4 2 7 8 9 anion
5 10 11 19 20 21 rings
5 3 14 15 16 17 rings
6 12 13 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002E4D1700000005

> <PUBCHEM_MMFF94_ENERGY>
23.8114

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.367

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18261106404721332895
10498660 4 18412266112219916296
10871710 139 18124591139732458127
11578080 2 16516790469360860575
12173636 292 18267861868987701622
12403259 118 18335687326341738816
12769317 202 18342448214915035704
12788726 201 17249221653755167250
14123255 52 18412542141462509908
14341114 328 17240761817679757896
14528608 73 18341609304685735117
1454969 45 18340486794114958351
14787075 74 18271523203847767931
14790565 3 18339646736438825929
15196674 1 18408604729809000969
15375358 24 18266737970772871999
15961568 22 18041282079988497309
19591789 44 18123190375051252553
21524375 3 18412548730122053922
22620623 9 16843877788122797838
23227448 37 18127408075933070364
23559900 14 18050844425446576539
245318 6 17387996393174143772
2838139 119 18412537734926602956
3298306 158 18413669119111206036
34797466 226 17988928842938367717
350125 39 18336827494736755674
474 4 18113624494987834884
5104073 3 18188777124401217545
67856867 119 18263637385988728034
7064713 232 18334855056517883156
7808743 9 18195241350919409760
9709674 26 18052821339232959639
9981440 41 18333733545624246034

> <PUBCHEM_SHAPE_MULTIPOLES>
420.02
10.97
3.7
0.9
0.77
0.76
0.06
-9.68
-0.19
1.74
0.49
0.46
0.04
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.377

> <PUBCHEM_SHAPE_VOLUME>
241.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$