21089
  -OEChem-05122419263D

 36 37  0     1  0  0  0  0  0999 V2000
   -3.6951   -2.0020    0.0381 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    1.0069    1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    3.8192    0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    3.2341   -1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.6528    0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    1.8086    0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -2.5475   -1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -1.4326   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -2.9943    1.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727   -2.2827   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    0.4716    0.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -0.3882    0.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -2.6399   -0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    2.6202   -0.4652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0779    2.1640   -0.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9705    1.4969    0.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3762    1.5367    0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5900    0.3353   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -0.8044    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    0.6867    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -1.8507   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -1.5852   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    2.8104   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    1.4284   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669    1.8522    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    2.2829    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.1028   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    0.6911   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    3.6415    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    2.8803   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -0.9618    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -2.8494   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -3.5935   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -3.4086   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512   -2.0662   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -2.9668    0.3271 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
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  2  0  0  0  0
 13 22  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21089

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.51
10 -0.38
11 -0.47
12 -0.66
13 -0.47
14 0.28
15 0.28
16 0.28
17 0.58
18 0.28
19 -0.04
2 -0.56
20 0.84
21 -0.14
22 0.49
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.4
34 0.5
35 0.5
36 0.4
4 -0.68
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000526100000001

> <PUBCHEM_MMFF94_ENERGY>
29.2092

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.144

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18267868276588686358
116883 192 18408315593117224893
12403259 226 18339356371448933720
12506688 2 18341893038841545689
12553582 1 18337686320370347899
12633257 1 17916315947914208795
13004483 165 18339912758470910351
13140716 1 18340773654162617035
13533116 47 17978236286202058363
13544653 18 18341613758672179555
138480 1 15240039435471762141
14251705 54 18337110193351871291
14790565 3 17473824403802903876
14863182 85 17904203981110231988
15352361 1 18410854382424245031
15422964 175 18338228379444741781
17357779 13 18339344332365504911
19141452 34 18268435629152462201
20291156 8 18411982494181014967
20645477 70 17901655296683734967
21452121 199 18336536231039162265
221490 88 18412546492407007066
23557571 272 18263905722496885048
23559900 14 18340194207556732080
2871803 45 18335695040161375115
46194498 28 17606104316247769375
5104073 3 18200025141296355202
6443956 14 18337667646037421045
8809292 202 18265899051336718434
9709674 26 18340480067372993053

> <PUBCHEM_SHAPE_MULTIPOLES>
388.83
8.1
4.33
0.91
1.55
1.3
-0.04
-9.09
-0.26
-1.47
-0.51
-0.44
0.09
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.674

> <PUBCHEM_SHAPE_VOLUME>
225.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$