445063
  -OEChem-06042102423D

 40 40  0     1  0  0  0  0  0999 V2000
    1.1699   -0.2905    0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    3.5426    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -1.1941    1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    0.6081   -1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -2.8207   -1.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    1.3652    0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -5.1222   -0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -0.4751    1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    1.5017    1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    1.2951   -0.6122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    1.1565    0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1485   -0.1911   -0.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1135    2.3235   -0.4049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5367    2.1099    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -1.3742    0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0559    0.7234   -0.2663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2856   -2.7256   -0.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3460    0.4471    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -3.9375    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    1.4562    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660    1.6016   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    1.2200    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -0.2818   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    2.4402   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    2.9044   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    2.2318    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -1.3641   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -2.7933    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    1.2776   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    3.4447    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -3.9547   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -3.9439    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -1.2140    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    1.3838   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -3.6711   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    1.5445   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298    2.5692   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    0.7994   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376    1.2024    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -5.8752    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  8 18  2  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445063

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
16
27
18
15
14
13
6
23
26
17
22
11
20
12
4
24
21
5
7
19
25
2
9
10
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 -0.73
11 0.3
12 0.28
13 0.28
15 0.28
16 0.62
17 0.28
18 0.66
19 0.28
2 -0.68
20 0.57
21 0.06
29 0.37
3 -0.68
30 0.4
33 0.4
34 0.4
35 0.4
39 0.5
4 -0.68
40 0.4
5 -0.68
6 -0.65
7 -0.68
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 6 8 18 anion
6 1 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006CA8700000001

> <PUBCHEM_MMFF94_ENERGY>
43.3838

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.41

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17054425554916809249
116883 192 17980762958688145279
12553582 1 17759811737916610258
12788726 201 18125709338879035351
13083527 12 17759217627969824467
13140716 1 18339086964866438947
14863182 85 18264499403410495733
15042514 8 18409444821602382586
15309172 13 18410858724530608465
15906896 17 18270392927058248559
16945 1 18122355828239835775
18915476 22 17829587488939219389
19591789 44 18410011013945181159
20028762 73 18271509910829405543
20645476 183 17895210925287954388
20905425 154 17476643079243199422
21054139 6 18199445776225646901
21421861 104 17759241791519525449
21524375 3 18259982669715033545
23184049 29 17978229688176684188
23402539 116 18271791420049705868
23557571 272 18128543854602479228
23558518 356 17828478411997671032
23598288 3 18042982054077138602
23728640 28 18337092515488319946
257057 1 17546444943567201603
2748010 2 18266202585212889087
3084891 72 18410569544224157232
3091708 16 9122600155766197395
3250762 1 17836918263284186753
34934 24 18259979410020069992
352729 6 18410584997748577273
43471831 8 18122903127353665824
58807428 26 18340759326220406354
59755656 215 17905325130819941533
7364860 26 17692244145328006477
81228 2 18123740113410945219

> <PUBCHEM_SHAPE_MULTIPOLES>
374.37
5.55
5
1.09
0.15
7.43
0.03
-4.62
-0.45
-2.11
0.25
-0.04
0.17
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.462

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
