21633887
  -OEChem-04162415363D

 28 29  0     0  0  0  0  0  0999 V2000
    1.3322    2.4835    1.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -1.6578    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.8871   -2.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552    0.3262   -0.7515 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3342    1.7264    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    1.6512   -0.7163 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -0.3977   -1.2600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    0.6369   -0.0246 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1194    0.2416    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.4961    1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -0.8435    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    1.5642    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.6861    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    0.0507    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -2.0607    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    0.7205   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -0.2726    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -2.3838   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -1.4899   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    0.4788    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.1124    2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -1.4142    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    0.9894    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -2.7733    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5069   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -1.0574   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -3.3327   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -1.7756   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
21633887

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
3
19
8
14
6
15
2
5
7
11
20
13
17
4
10
16
12
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.14
11 -0.14
12 0.57
13 0.57
14 -0.15
15 -0.15
16 0.69
17 0.13
18 -0.15
19 -0.15
2 -0.57
23 0.15
24 0.15
25 0.37
26 0.37
27 0.15
28 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
1 9 anion
6 11 14 15 17 18 19 rings
6 6 7 9 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
014A1B5F00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0211

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.945

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17534610517628436092
10863032 1 18200869681889676106
11086676 242 17750497504175940152
11640471 11 17389091545224821541
12654903 92 18410857650598477510
12808571 1 17386019393809575979
128993 33 16951420977527540733
13464514 151 18339370780853708920
13693222 7 17968934339544884151
14713325 29 15725908732240330508
15207287 21 16415471636602617174
15238133 3 15142062293544113877
15775835 57 18261109707529837641
15852999 172 15913321399131996830
16945 1 18191561117295652155
17357990 137 17749104538601800434
17980427 23 17483635191343333480
18186145 218 17988933279518070163
18981168 100 17096658796918872577
20233049 118 18264484001241164200
21069387 34 16558758870921541254
21947302 44 17917147311754146545
22094290 62 18186523189450676131
22802520 49 18129952307095374083
23419403 2 16321384373561019795
23557571 272 17759796340110739979
23559900 14 18131350787840350106
3060560 45 18269540672787532663
430814 3 16444774841137261948
5262128 65 17489040339198006681
549884 4 18260554445420267568
74978 22 18342455980104779779

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
5.16
2.24
1.78
4.14
0.07
-0.85
-0.77
-0.63
0.03
0.21
-1.16
-0.56
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.553

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$