53299654
  -OEChem-04262401543D

 44 47  0     0  0  0  0  0  0999 V2000
    0.4716    3.6700   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    0.7129    0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    1.5488    0.2763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.0587    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    2.2536   -0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    2.8851    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    2.8605    0.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -0.6762    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -1.4904    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -1.2392   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    1.5772    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    1.3389    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -0.1169   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    1.0400   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -1.6524   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -0.5163   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.4754    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    0.7500   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -2.8680    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -2.6166   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.9162    2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -0.3926   -2.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -3.4310   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    2.5244   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -3.0478   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736   -0.7809   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -2.3112    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    1.5982   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -3.5174    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -3.0722   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003    1.2498    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.5128    2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.1241    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -1.6731    3.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853    0.2910   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.1830   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -1.0002   -3.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -4.5035   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194   -3.2399   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -3.8088    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746   -3.2025    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418   -1.3631   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.1471   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -1.3255    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  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  7  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  2  0  0  0  0
 19 29  1  0  0  0  0
 20 23  1  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299654

> <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 0.44
14 0.44
15 -0.14
16 -0.14
17 -0.14
18 -0.14
19 -0.15
2 -0.22
20 -0.15
21 0.14
22 0.14
23 -0.15
24 0.77
25 0.14
26 0.14
27 0.15
28 0.15
29 0.15
3 -0.29
30 0.15
31 0.37
38 0.15
4 -0.62
5 -0.66
6 -0.17
7 -0.06
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
5 2 3 6 7 11 rings
6 13 14 15 16 17 18 rings
6 4 5 12 13 14 24 rings
6 8 9 10 19 20 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
21

> <PUBCHEM_CONFORMER_ID>
032D49C600000001

> <PUBCHEM_MMFF94_ENERGY>
112.2099

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412546496501696262
10764073 3 17899164671097709913
11552529 35 18060422421528061106
11578080 2 17417234572183300257
11640471 11 12759635121549287335
12539773 59 17631744871146337731
12553582 1 18409159996160836474
12788726 201 18265320725321301833
13140716 1 18412548686961358600
13911987 19 17181656706793234285
14790565 3 17834964070386905192
15927050 60 16251381290278467668
18927931 339 18410020914298433846
19141452 34 18341051800661356016
19930381 70 17761492891073978651
21133410 171 17474610365776015422
21133410 221 14154335487498171859
221490 88 18337112388296313944
23559900 14 18267009725458272936
23728640 28 18340770321716589451
4616759 239 17916009189224643690
46194498 28 17173474055586313223
5104073 3 18413668011716188400
5309563 4 18050292766820037403
70251023 43 18266171923768638115
9709674 26 18339645542827762038

> <PUBCHEM_SHAPE_MULTIPOLES>
499.31
9.3
4.18
1.33
11.31
0.86
0.07
-5.49
-1.04
-1.83
0.09
-1.96
-0.69
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1105.42

> <PUBCHEM_SHAPE_VOLUME>
268.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$