54699177
  -OEChem-04182423483D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.6378   -0.6615    1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    0.8423   -1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    0.2111    2.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    3.6354    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150   -2.4109    0.5462 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7592   -2.8859   -1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -2.2680   -0.3708 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2741    1.3183    0.4368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0367    0.5790    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    2.4731   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    0.3660    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    0.3809   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -0.3665   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    0.0427    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.3316   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    0.1905    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    3.6124   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -0.8681    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -1.2045   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -0.6824    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -0.6071   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -1.3798   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    4.7575   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253   -1.5909    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -1.3303   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -1.8218   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.7907    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    2.9445   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    2.1462   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -0.2133   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    0.7270    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.7300   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -0.7939    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -0.2614   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    4.3859   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    5.4935   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    5.2363   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   -1.9717    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590   -1.5126   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    1.1893   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803   -2.3834   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  2  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 41  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
54699177

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.23
10 0.06
11 -0.14
12 0.05
13 0.03
14 0.71
15 -0.15
16 -0.15
17 0.45
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 0.13
23 0.06
24 -0.15
25 -0.15
26 -0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.57
40 0.45
41 0.15
5 -0.52
6 -0.52
7 0.91
8 0.28
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
6 1 9 12 13 14 18 rings
6 11 15 16 19 20 22 rings
6 13 18 21 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0342A4A900000001

> <PUBCHEM_MMFF94_ENERGY>
85.7377

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.78

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 15523198889556550898
10319926 262 14620248415707735559
11045515 52 18336827489962059100
11578080 2 17560500872921716337
12363563 72 18335988584022444366
12633257 1 13901896830480649819
12788726 201 17828478064131492656
13009979 54 17774457013459342424
133893 2 18193299574023332232
13533116 47 18197219355358168179
13544653 18 18131346410308319603
13681431 1 18336271218788511640
13899415 180 18409722937608686668
13911987 19 18042988608745696686
13955234 65 18124879207541886401
14341114 328 15554160466931247323
14856354 85 15554148330265980366
15219462 58 17756748408453946513
15475509 35 17342649295835548087
15475509 8 18265325115516609925
17539 30 18120370956633973140
1813 80 18201451258910538740
18915476 22 18046356498043969433
19784866 34 8430312433118517550
20645477 70 18263919020242828871
20693207 138 17676758873097735279
20775438 99 17755574194196753683
21304303 282 17250310822837931164
23559900 14 17096081514918034557
24893989 43 16606519474278865261
3057174 1 17615141305005954204
376196 1 17176009563776059257
46194498 28 18189321545854985679
463206 1 18186516592466215827
70251023 43 18408604786155045001
7970288 3 18411982425330494622
9981440 41 13338159734592810518

> <PUBCHEM_SHAPE_MULTIPOLES>
494.87
10.14
3.95
1.83
4.38
5.22
-0.49
-11.63
2.03
-6.18
1.41
0.78
-0.16
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.497

> <PUBCHEM_SHAPE_VOLUME>
266.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$