5901
  -OEChem-04262409363D

 28 29  0     1  0  0  0  0  0999 V2000
   -1.3345   -0.5335    1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    2.3570   -1.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    1.5266    0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   -3.0778    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    2.3558    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -1.0834   -0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    0.2460    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -1.0647   -0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.6929    0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    0.5650   -0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3570    0.9799   -0.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5775   -0.7106    0.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6389    0.6024    0.4860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4532   -1.9567   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    1.1747    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -1.4736   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -0.5999   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    0.4093   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    0.4485   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -0.8567    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    1.4138    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -1.8981   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -2.1145   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    2.5635   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.5676    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -3.8599   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    1.3463    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -2.5208   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5901

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.69
16 0.39
17 0.63
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.37
28 0.06
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.3
8 -0.51
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 donor
5 1 10 11 12 13 rings
6 7 8 9 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000170D00000001

> <PUBCHEM_MMFF94_ENERGY>
43.1261

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.005

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411694409065058512
11132069 177 18412541016165384218
12138202 97 18115013096373957535
12500047 106 18336824199895316727
12932764 1 17895184485310881496
12969540 114 17969481746676560125
13024252 1 16008757879305139409
14115302 16 18337121076635560380
14965852 173 18412545426722120711
15219456 202 18411979191161162984
15375462 6 18194680603740450420
15775835 57 18189057512165716963
16945 1 18263910082015089233
200 152 17703782600595881671
20201158 50 18340486664590381262
20645476 183 16443349732750325457
21501502 16 18410012182023012548
221490 88 18268153226620966994
22802520 49 18409727395731940369
2334 1 18193836174330637275
23388829 49 17762053650672868997
23402539 116 17385441008112782718
23559900 14 18270109231588434600
25 1 18122058706934753109
2748010 2 18265888245056440319
2871803 45 18264761233006964311
5493415 88 18342737442460306594
6333449 129 18335417946272514719
69090 78 18410570648531541935
74978 22 18341894090876411729
81228 2 18115584997503408273
8809292 202 18410013221537168434
93112 12 18411979165306716197
9709674 26 18341609381926782487

> <PUBCHEM_SHAPE_MULTIPOLES>
299.69
6.06
2.53
0.85
3.65
0.52
0.04
1.46
0.48
-1.23
0.09
-0.24
-0.17
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.547

> <PUBCHEM_SHAPE_VOLUME>
168.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$