43790308
  -OEChem-05132411283D

 34 35  0     0  0  0  0  0  0999 V2000
   -5.2565    0.0767   -0.2090 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -0.3162    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7622    0.8970    0.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445    0.3121   -1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847   -0.9758   -0.4725 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1878   -2.3115   -0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    0.4844   -0.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049   -1.5683    0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -1.1423   -0.1839 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5149    0.1965   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    0.3877   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.8149    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    0.5230    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -0.0344   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    0.6184    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    0.0612   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    0.8769    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    1.9176    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    1.3258   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -0.0343    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -2.1095    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    0.0649    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    1.7915    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    0.3008   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    0.7029    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439   -0.2971   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    0.8726    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -0.1225   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095   -2.2425   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593    2.9715    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    1.8339   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260   -1.3714    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -2.4480    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5871   -2.9690    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
43790308

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.45
10 -0.01
11 0.1
12 0.55
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.04
18 -0.15
19 -0.15
2 -0.28
20 0.22
21 0.36
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.42
3 -0.65
30 0.15
31 0.15
4 -0.65
5 -0.52
6 -0.52
7 -0.87
8 -0.91
9 0.96

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
1 8 donor
5 2 17 18 19 20 rings
6 10 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
029C2FE400000001

> <PUBCHEM_MMFF94_ENERGY>
38.1962

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.932

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15791729711056862976
10670039 82 14346070855527947710
10968037 39 13623533454654518493
12236239 1 17917991685070843888
12390115 104 16734095740246915341
12596602 18 18341897428224230649
12616971 3 17703784842875077348
12633257 1 16343983641122138496
13288520 33 17967813890769263091
13403585 85 11383837069474013667
13533116 47 18202280304048080088
13631057 29 11314612942866445049
13668630 136 18410576171917942086
13685833 64 18410855443739537946
13862211 1 17060331946771590917
13955234 65 18200305650127249400
14251764 18 17346595288258103916
14251764 30 18187364324641548820
14461889 52 18191020321432377616
14528608 73 12829493644981280894
15183329 4 18335416833501549256
15352257 5 18259988179831728578
17844677 252 18410862074515564825
17857418 61 17632291268168556622
18222031 100 16877659093243233132
18335252 98 18263649635134794192
20621476 21 17968952997152591067
20645477 70 18408039598813871290
21267235 1 18059862740719634246
21623969 137 18272657861029767230
220451 1 17988645245762379604
22061861 79 18334853913728865622
221357 26 18261106349367020588
2297311 6 17095526171267525813
2303208 19 18186523215178210459
23035841 295 18040715866175675171
23081809 10 17703790344707188153
23402539 116 16128651955845435825
23522609 53 17273156780166534329
23536379 177 18343019990946960057
23559900 14 18261951946532989625
3004659 81 17489873743780153220
34797466 226 16732995219232771894
351380 3 18060135406597328894
4073 2 18187088389903729074
46194498 28 18113618989536107492
465052 167 18272655641090344326
5104073 3 16128084684632571635
542803 24 18341893013040346649
559249 180 17703507696961507237
59755656 215 17894907395564598571

> <PUBCHEM_SHAPE_MULTIPOLES>
391.73
17.46
1.65
1.2
7.67
0.84
0.18
5.71
0.39
1.21
-0.38
-1.65
0.04
1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.996

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$