43600032
  -OEChem-04252400013D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.0162   -1.5123   -0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    2.7406    0.0024 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1657    1.5261   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.0326    0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    1.6673   -0.6391 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5299    1.4589    1.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -0.2493    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -0.3610    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.5731   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279   -0.6882    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.1727    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -1.4258    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.5570    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479    0.4427   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -1.5563    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -1.0565   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -0.6220   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    0.4027    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -1.2107   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -0.4810   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    0.7774    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -0.8757    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -2.1640    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    0.6182    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913    1.1631   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030   -2.3857    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -1.6583   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8552   -0.7238   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    0.9651    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -1.8984   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676   -0.6010   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    1.9742    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    1.6020    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
43600032

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.57
11 0.12
12 -0.15
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 -0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.4
33 0.4
4 -0.55
5 0.91
6 -0.9
7 0.2
8 -0.14
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 6 cation
1 6 donor
6 11 13 16 18 19 20 rings
6 8 9 12 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
029948A000000001

> <PUBCHEM_MMFF94_ENERGY>
74.5413

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334581252209896714
10498660 4 17968091993294852460
10937287 8 17468186748463588181
11089746 13 16081371882214323518
12236239 1 16008745822804607483
12403259 415 18272368681123976464
12596602 18 16733270161548283594
12670546 177 17846775226134079118
12670546 56 17458339720119600538
128620 24 18131351916535546730
13167823 11 15626229009067399534
13551218 46 12966862203549332149
13631057 29 14491908054115003488
14350574 20 17918000477227503982
15961568 22 18042686285793068260
17349148 13 17095522898312535266
17357779 13 18410568504995072021
18186145 218 18131073705987286386
192875 21 16298381361884151428
19489759 90 17894631452648066538
200 152 17203611475523579298
20300324 65 18187087243331875423
20511986 3 15792281721701831014
20645477 70 17632306649042991022
21033648 29 18201428182178163208
221357 26 18131069307761478912
2297311 6 18334587849211117159
23402539 116 18113333141533790723
23557571 272 18334583446922334287
23559900 14 18187363195160400858
2838139 119 13479946006992332399
3268164 11 18186515497301321527
341906 21 17749102288471668484
351380 180 18187081767343518548
4028521 119 18040712537491598591
5281201 14 18202289082882313108

> <PUBCHEM_SHAPE_MULTIPOLES>
379.04
11.25
1.76
1.36
4.26
0.81
0.04
-1.8
-1.57
-0.99
-0.16
0.5
0.14
1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
812.318

> <PUBCHEM_SHAPE_VOLUME>
208.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$