53299660
  -OEChem-04262407563D

 38 41  0     0  0  0  0  0  0999 V2000
    1.7203    3.1883   -0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    1.0023    0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    2.0727    0.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    2.9709    0.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -0.3187    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.2531    0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    1.3857   -0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -0.2986    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -1.1284    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -0.7589   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    1.5875    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    1.0384    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -2.4184    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -2.0488   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -0.6633    2.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    0.1069   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -2.8787   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -0.7990   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    0.1020   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    1.9703   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -2.2619   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.5236   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413   -2.7231   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -1.8565   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -3.0786    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -2.4236   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.0132    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.5168    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    0.2732    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715   -1.3917    3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    0.9741   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    0.4469   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -0.4330   -3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -3.8832   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -2.9280    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    0.1143   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -3.7925   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.3286   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  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 12  1  0  0  0  0
  5 18  2  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299660

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.14
11 0.27
12 0.19
13 -0.15
14 -0.15
15 0.14
16 0.14
17 -0.15
18 0.44
19 0.44
2 -0.22
20 0.77
21 -0.14
22 -0.14
23 -0.15
24 -0.15
25 0.15
26 0.15
27 0.37
3 -0.29
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.17
5 -0.62
6 -0.06
7 -0.66
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 5 acceptor
1 7 acceptor
1 7 donor
5 2 3 4 6 11 rings
6 18 19 21 22 23 24 rings
6 5 7 12 18 19 20 rings
6 8 9 10 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
6

> <PUBCHEM_CONFORMER_ID>
032D49CC00000001

> <PUBCHEM_MMFF94_ENERGY>
106.9299

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.692

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340771438313264350
10764073 3 17682992932539861113
11578080 2 17417509411356397801
12363563 72 18409450327386647438
12539773 59 17704358757885637099
12553582 1 18338809991062888154
12788726 201 18196920098783965121
13004483 165 18343012320462546727
13140716 1 18341901796095486481
13224815 77 18411420622480597842
13911987 19 17542508683155404189
14790565 3 17618792357899332616
18927931 339 18338243639986212758
19591789 44 17111861912069341628
19930381 70 18050004699147044651
21285901 2 17389645703929093791
221490 88 18409451422977613942
23558518 356 18260274048892084496
23559900 14 18338785797554385808
23728640 28 18124596388388027051
238 59 17400604591835724927
3084891 72 17617939132427665176
46194498 28 17389930490346578551
5309563 4 18194689382612093963
70251023 43 18410288146768185931
9709674 26 18269275651851859518

> <PUBCHEM_SHAPE_MULTIPOLES>
458.15
7.72
3.83
1.39
6.16
1.52
0.09
-5.36
-1.06
-0.39
0.15
-1.92
-0.45
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1021.792

> <PUBCHEM_SHAPE_VOLUME>
242

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$