53377398
  -OEChem-04192405113D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.4690   -1.9102   -0.3194 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -2.9312    1.0738 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185   -1.1310    0.2744 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802   -1.1786    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    2.6107    1.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    2.4915    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    1.1687   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -0.4376    0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -1.0108    0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127    0.2119   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878    0.9530    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404    0.1507    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -1.1941   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -1.9502   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    0.7892    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    0.3617   -1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    0.5983    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -0.4223    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.9446    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -1.4044    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.1949   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.2414   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    1.2720   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    0.9302   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055   -0.3483   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338    1.0912    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945    1.9447   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -2.1745   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649   -2.8962    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7079    0.6487    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8009    1.8581    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5801    0.2689   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589    1.4055   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821    0.0225   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -0.2433   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.4962   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    3.5243    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613   -1.7221    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764    2.2280   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383    1.5886   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418   -0.8602    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377398

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
22
34
31
35
13
29
16
24
5
30
45
9
40
2
41
28
10
42
6
32
19
4
27
26
20
23
21
25
38
43
3
44
33
15
37
12
14
8
7
18
36
39
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.28
11 0.18
12 -0.18
13 -0.14
14 0.46
17 -0.09
18 0.1
19 0.81
2 -0.38
20 0.5
21 0.71
22 -0.05
23 -0.15
24 -0.15
25 -0.11
3 -0.08
36 0.37
37 0.5
38 0.37
39 0.15
4 -0.56
40 0.15
41 0.15
5 -0.65
6 -0.57
7 -0.57
8 -0.49
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 10 15 16 hydrophobe
3 5 6 19 anion
5 1 12 13 17 18 rings
5 3 22 23 24 25 rings
6 4 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11

> <PUBCHEM_CONFORMER_ID>
032E797600000001

> <PUBCHEM_MMFF94_ENERGY>
75.1998

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.048

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18054224604128352687
10595046 47 18411983555633815226
10730089 173 18413952788821167806
10906281 52 18201162028061576603
10968037 39 18411699894075600295
11135926 11 18335696118319654751
11315181 36 17988648522706258569
11524674 6 15985104128021081343
11578080 2 17387959898973367365
12107698 1 17632856430373598680
12166972 35 18040718099728000572
12236239 1 18333731329700558998
12788726 201 18059292046592240009
12838862 33 18337936948559934540
13533116 47 18260260820878044770
13631057 29 18264205980136279339
13782708 43 16200144443508226934
13911987 19 18340473488290172303
13914758 101 17095234788059803740
14251752 14 18113892745607338516
14931854 50 18412266112736666860
15183329 4 18342745100793222526
15927050 60 17550947426709206116
16087824 20 18268995298637742313
18681886 176 18337949099491484880
20642791 35 18272923955775797721
21236236 1 18202005387064911569
21267235 1 18340773740499974979
221357 26 18060138739507937368
23402539 116 18343017817698679238
23559900 14 18270674397697962769
3004659 81 18334010627387540696
335352 9 18342734123194450341
34797466 226 17203614809446978820
34934 24 18411134728019677215
350125 39 18410291411153963520
3545911 37 18409449180862312614
4073 2 17822297946186159242
4258327 124 16879089610117439878
4325135 7 18413109450934317900
4340502 62 16950287282513869907
54039377 194 17774149254412318679
5486654 2 18411699897943624498
59755656 215 18341897368606716102
59755656 520 17530679944122453978
6138700 20 18410294717803761388
7226269 152 18410573989942277649

> <PUBCHEM_SHAPE_MULTIPOLES>
492.6
18.45
2.45
0.95
16.98
0.4
0.12
-3.14
3.75
-0.34
-0.68
-0.71
-0.12
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1019.334

> <PUBCHEM_SHAPE_VOLUME>
283.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$