4314149
  -OEChem-05201310253D

 33 34  0     0  0  0  0  0  0999 V2000
    1.9617   -3.0602    0.2652 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    2.3858   -1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    0.9538   -0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533    1.1982    0.3853 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9507    2.5038    0.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -0.2988    0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -1.3500   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183    1.4100    0.4499 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2654   -0.4197   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    0.0002    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    0.5922    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    0.3800    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -1.6439   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -0.1993   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    1.0560   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -0.8442   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -1.8562   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.7710    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.4949    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    1.3504   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250   -0.4765    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606    0.5842    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    1.5396    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -2.4472   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    0.4776   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    1.6506   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -1.0445   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285   -2.8061   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807   -1.5578    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -2.2405    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -1.0627    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202    0.8109    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478    2.8053   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
4314149

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
19
35
22
26
9
21
38
16
30
18
4
36
25
23
37
32
17
39
7
31
3
11
33
14
27
6
13
24
20
28
2
10
34
15
8
5
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.38
10 0.12
11 -0.15
12 0.13
13 -0.15
14 0.54
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.5
2 -0.53
20 0.08
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.45
4 -0.52
5 -0.52
6 -0.55
7 -0.49
8 0.91
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
6 10 15 18 20 21 22 rings
6 9 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
35

> <PUBCHEM_CONFORMER_ID>
0041D42500000001

> <PUBCHEM_MMFF94_ENERGY>
80.3688

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.869

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261401040168610545
10595046 47 18410570734088464206
10906281 52 18260561029858313966
10912923 1 18261383477414548642
12107183 9 17762615092723686666
12236239 1 18409164433057166926
12390115 104 17917722283858969787
12596602 18 17821450158022068233
12616971 3 18187076252658452858
12788726 201 17202768077486023889
13167372 99 18409728439752073096
13631057 29 18269829986391451071
13785724 45 17904192634603695738
14251764 18 18409730681988524717
14341114 328 18408600366248887222
14528608 73 18411416258725071598
14790565 3 18410857702428326356
15048467 5 18342737399505319857
1577012 14 18408321116603104812
17980427 23 18187649145361009991
19427546 20 18342169004256346535
20281389 69 18341890779509569057
21033648 144 17750226083854904246
21150785 3 15697988644455526621
21421861 104 18043804286853717770
23081809 10 18409161147375692894
23402539 116 18271517680604163014
23559900 14 16917060079592379931
245318 6 17460895130987474204
25147074 1 18269537399928085799
300161 21 18342451505170941247
3004659 81 18413389813952653978
34797466 226 16701741678132337728
34934 24 18341891866505553295
3680242 22 18334293137477295650
397830 11 14996862037826378844
4073 2 18260271875427928682
445580 37 18131360703933418777
5104073 3 17822567335039879562
531348 171 11455628551659349659
542803 24 18261108582322285114
59755656 215 18059581239810044598
7062679 6 18342741801730967993
960060 61 12103560914132526546

> <PUBCHEM_SHAPE_MULTIPOLES>
418.18
17.11
2.45
0.89
0.04
0.54
0
-9.17
-1.25
-0.15
0.07
0.49
-0.11
-2.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.861

> <PUBCHEM_SHAPE_VOLUME>
234.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$