5749553
  -OEChem-06201303243D

 47 50  0     0  0  0  0  0  0999 V2000
    4.6402   -0.6924    2.7082 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2749   -2.1224    1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.2339   -0.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    1.0682   -0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -0.6666   -0.4485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.9701   -0.5581 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -1.1633    1.6911 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.8051   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    1.4239   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -1.8520   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    2.8438    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.5212    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -0.2572   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815   -2.2880   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -2.4259    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    3.3907   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    3.6764    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642   -1.0799   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -3.2975   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -3.4356    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    4.7629   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    5.0486    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -0.5890    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -3.8713    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    5.5919    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -0.4962   -1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -2.1910   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    0.4789    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    0.5717   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    1.0592   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661    0.8072    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -1.8515   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -2.0980    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067    2.7867   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    3.2845    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3167   -3.6370   -2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -3.8826    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921    5.1873   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    5.6943    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    0.0966   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -4.6575    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    6.6604    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.8663   -2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -3.2165   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464    0.8881    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891    1.0236   -3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    1.8908   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 40  1  0  0  0  0
  6 27  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  2  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 28  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5749553

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
15
2
11
6
8
12
7
16
5
1
13
14
4
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.52
12 -0.15
13 0.72
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.52
20 -0.15
21 -0.15
22 -0.15
23 0.13
24 -0.15
25 -0.15
26 -0.15
27 0.3
28 -0.15
29 -0.15
3 -0.62
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 -0.62
40 0.4
41 0.15
42 0.15
43 0.15
44 0.06
45 0.15
46 0.15
47 0.15
5 -0.46
6 -0.49
7 0.91
8 0.31
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
4 3 4 5 13 cation
6 10 14 15 19 20 24 rings
6 11 16 17 21 22 25 rings
6 18 23 26 28 29 30 rings
6 3 4 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0057BB3100000003

> <PUBCHEM_MMFF94_ENERGY>
122.3154

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.913

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18265319617726083577
10411042 1 18267870656406458039
10462674 369 17171822554556530675
10670039 82 18338812177833933486
10937287 8 17834397813534999565
11056379 131 18339373984440109726
11059845 2 17904742407490957826
11991303 11 18116151074372902077
12107183 9 17757825629327998490
12516196 113 18267027330919869271
12553582 1 18269558397949447143
12788726 201 18334577966333360666
13782708 43 17631749218054376638
14790565 3 17835527016298462749
16087824 20 18339649946145407265
16991981 162 18268158564827784817
1813 80 18199185264404500307
19315092 285 17387104616503048258
20101258 96 18339655537322057449
21033650 10 18191333536212234622
21049683 271 17900832861716873967
21120745 212 18337964466774356069
21796203 349 17759557690580200331
23559900 14 17389371930082244471
24771293 8 17843121669380417264
249999 5 17475802425816826379
283562 15 18334581252041377035
376196 1 17338704973367760757
46194498 28 17631471067698175620
469060 322 18269293372501515674
5309563 4 18267866275149386809
6058803 2 18115312164101377078
6371380 46 18115871975004158235
6673363 416 18194704759602531196
6677587 24 15510201752130493581
6697151 62 18051959605943405447
6700243 42 17914928441760461636
79837 15 18051132489124386185
9658208 31 18054510196912394577

> <PUBCHEM_SHAPE_MULTIPOLES>
580.74
12.49
7.17
1.56
10.89
12.06
0.44
-10.73
-0.69
-13.36
0.94
2.15
-0.97
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1289.096

> <PUBCHEM_SHAPE_VOLUME>
307

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$