40573823
  -OEChem-04242418303D

 39 41  0     1  0  0  0  0  0999 V2000
    0.4076    1.9389    2.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    1.8406   -0.7912 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8450    0.4735    1.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -1.2278   -0.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264    1.1488    0.3777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6993   -0.2300    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    3.3211   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    1.1992    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.4722   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -0.4639    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1762   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    3.9059   -1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    0.2642   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -1.4367    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.6858    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -2.0521   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -1.5567   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -2.2341   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    0.0362   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -1.6648    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194   -0.9283   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    1.7411    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    1.4979   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227    1.5847   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    3.6596   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    3.5931    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.6975    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.5581   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    3.6270   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    4.9985   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    1.0156   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -2.0151    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.1560    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -2.6262   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -1.7015   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -2.9185   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624    0.6088   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722   -2.4153    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902   -1.1059   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
40573823

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
2
4
3
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.12
11 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.91
20 -0.15
21 -0.15
23 0.45
24 0.45
27 0.37
3 -0.55
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.63
5 0.62
6 0.3
7 0.5
8 0.57
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
6 10 11 15 16 17 18 rings
6 9 13 14 19 20 21 rings
7 3 4 5 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
026B1B7F00000001

> <PUBCHEM_MMFF94_ENERGY>
74.5368

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.607

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 15360185725049112613
11833330 49 18115305549503776772
12236239 1 15985098622501007575
12422481 6 18049408682694573472
12592029 89 17900271006769609608
12617007 42 18333725836379449629
12707595 3 18186805794273064331
12788726 201 17751639845096493256
13134695 92 17917706920418041089
133893 2 18046657695362959720
13544653 18 18059858324544149222
13681431 1 18336555996278308532
14004458 79 18044095644560543940
14386348 63 18411980247950341271
15238133 3 17773624683874554217
15501101 241 18059847381099081602
15502722 9 18117567446627137421
15664445 248 18260548909703171776
16945 1 17846487171230463090
17357779 13 18199455602319600317
1813 80 18410584958850973222
18785283 64 18044102486364221013
20600515 1 18341066137161891966
20671657 53 18334863796311528455
21033648 29 18059558175624447659
21285901 2 18198052578206321871
21304303 282 16960655496685500396
23175994 123 18335989692440524511
23352939 185 18411429405826063228
23419403 2 18057299769761066784
23557571 272 18263354803221437924
23559900 14 18335696200419671495
298252 57 17251185402311668969
38695281 34 17977948217732921940
46194498 28 18189052152600270551
6442390 28 17257093666714235268
6443956 14 18131350799907197659
7364860 26 18191025814257932485
7495541 125 17968104165627846963
81228 2 18122920723765910953
9709674 26 18117558642477320235

> <PUBCHEM_SHAPE_MULTIPOLES>
411.36
7.7
3.37
1.62
5.52
4.24
-0.55
-6.38
1.25
-2.05
1.67
-0.63
0.94
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.238

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$