3136342
  -OEChem-04232414073D

 30 31  0     0  0  0  0  0  0999 V2000
    5.4653   -0.3512    0.0970 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -0.2318   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079    0.8611    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -1.6508    0.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    2.4130    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3609   -1.4539    0.0118 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4208   -2.4811    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469    0.1061   -0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -0.3518   -1.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952   -1.4091    0.0048 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7250   -0.2168    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -0.0017    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    1.0412    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -1.3674    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    1.1488    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -1.2598   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.0452   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    1.2741   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017    1.9293   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -0.1753   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708    1.1317   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    1.9498    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -2.3570    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    2.1586    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -2.1646   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -0.7791   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    3.0081   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963    1.4738   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    0.4831   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478   -1.2334   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 21 28  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
3136342

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
3
6
1
7
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.45
10 0.96
11 -0.01
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.05
18 0.71
19 -0.15
2 -0.28
20 0.22
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.42
3 -0.65
30 0.42
4 -0.65
5 -0.57
6 -0.52
7 -0.52
8 -0.55
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
1 9 donor
5 2 17 19 20 21 rings
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002FDB5600000002

> <PUBCHEM_MMFF94_ENERGY>
32.7173

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.934

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18271231820940571320
10595046 47 18334014978030980620
10616163 171 18412263930898795351
11287383 113 18343300366802173144
11315181 36 18412826885009962585
11488393 25 17130444380107486830
11524674 6 16988842783181665647
11963148 33 18411132520417842462
12107183 9 17544190480720799633
12166972 35 18040721376592940012
12236239 1 18113337492271981436
12616971 3 17386018251469802813
12730499 353 17704072898490583086
13167823 11 18409164402813125731
13288520 33 18410575102787219733
13740256 8 18411701010698635905
13862211 1 18335700529435261746
13911882 115 17917439708890960526
1420 363 18273216399972147406
14251732 16 18412823625198213800
14429380 30 18123465248985872807
14461889 52 18339917225753740266
15196674 1 18410572877071111280
15352361 1 18410292540893658787
17834072 33 18333453136231745876
17844677 252 18413394236898862256
18222031 100 17676486151238194828
18681886 176 18410291432860902216
18927931 339 18410580600160950335
200 152 18343018874097136057
20028762 73 18342454867798693990
21054139 6 18113897178040189202
21150785 3 18334304188786915940
21267235 1 18410863178611790559
21709351 56 18113896057011312837
220451 1 18261681372130086816
2297311 6 18201728327082355620
23035841 295 18409731742481456595
23081809 10 17822014177390502080
23402539 116 18261388927495795677
23522609 53 18118153331922963780
23559900 14 18339632430361653585
26918003 58 18272084968379737561
3004659 81 18114176462899693397
335352 9 18410009936957923037
34797466 226 17703796946583495236
3545911 37 18411699851210615589
4073 2 18259990374480441019
4214541 1 18410573959951664889
4325135 7 18260832609172281294
465052 167 18273216374919807654
474229 33 18412823581900491502
5104073 3 18271802389459094160
542803 24 17313109622631379140
559249 180 18335698322243980181
67856867 119 18261395602007427388
7062679 117 18408325488510644343
7495541 125 18202559605465663416
9709674 26 18408892815167953435

> <PUBCHEM_SHAPE_MULTIPOLES>
385.86
15.81
2.06
0.72
2.3
0.24
0.13
5.39
0.1
-2.2
-0.09
0.82
0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.468

> <PUBCHEM_SHAPE_VOLUME>
215.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$