56951848
  -OEChem-04252410323D

 39 41  0     0  0  0  0  0  0999 V2000
    1.2094    2.4128    1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -2.5704   -0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.8802    0.9304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -1.8243   -0.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748    0.3399    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -0.9172    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    0.7743    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -0.5249   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    1.2655    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -1.4265   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    1.6230    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   -0.9810   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.0522    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -2.2455    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393    1.1665   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -0.1338   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    1.6281    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    0.6481   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -2.8293    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    1.7997    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    0.8197   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    1.3956   -1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -2.3528    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    1.4999    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -2.5483   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    2.6418    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -1.9911   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -3.0219    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -1.4399    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    1.8257   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -0.4888   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    1.9458    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    0.2344   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -3.7005   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    2.2477    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    0.5137   -2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    1.5308   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -1.4930    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809   -2.8246    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951848

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
9
23
10
1
15
22
3
4
20
14
21
27
7
12
25
8
11
13
28
5
16
17
24
19
26
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.47
11 -0.15
12 -0.15
13 0.1
14 0.51
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.29
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.3
24 0.4
25 0.4
26 0.15
27 0.15
3 -0.6
30 0.15
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 -0.87
5 0.11
6 0.11
7 0.09
8 0.09
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 13 17 18 20 21 22 rings
6 5 6 7 8 9 10 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
22

> <PUBCHEM_CONFORMER_ID>
0365042800000002

> <PUBCHEM_MMFF94_ENERGY>
83.1222

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18115592535187181365
105312 117 17968366862928171901
10688039 33 17899423266330557747
1100329 8 17116361667648157032
12236239 1 17560798776010851913
12403259 415 18271246148698405640
13140716 1 18412823578106340210
13402501 40 18338803420042578235
15196674 1 18412832404184966346
17349148 13 18199459983550141746
17357779 13 18121204636014827511
18186145 218 18337947896383995509
200 152 17346313786957675528
21033648 144 18336255808593475724
21236236 1 18409168848062241427
21279426 13 18411706452728434582
21360443 126 18114175342440594351
22182313 1 18198899408634773712
23227448 37 18260551155507019868
23557571 272 18262243316792161454
23559900 14 18340488868610496914
23566358 2 18412834572621808999
25 1 18339636746233514988
2748010 2 18198053884066432760
2838139 119 16733848509260441572
335352 9 18340492154249552446
350125 39 18193847156572861545
469060 322 17022627511618168059
474 4 18341046324451329773
4921388 177 18259984903156095207
5104073 3 18411417328419770898
59554788 191 18336830904734969716
59755656 215 18409731794127059339
59755656 520 18261676974110053239
633830 44 18124875656057450701
7237137 82 18263374740185157156
81228 2 17969225719191199715
9709674 26 18129671785727919310
9981440 41 16837650214350594321

> <PUBCHEM_SHAPE_MULTIPOLES>
451.63
10.01
2.93
1.18
4.01
1.71
0.29
-2.89
1.99
-2.36
-0.55
-0.95
-0.23
1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
988.167

> <PUBCHEM_SHAPE_VOLUME>
242.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$