337346
  -OEChem-05112416473D

 40 42  0     0  0  0  0  0  0999 V2000
   -6.3838   -0.5613    0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -0.6283   -1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    2.5188    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -2.7592   -0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    0.4643   -0.3713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    0.9480    0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -1.8801   -0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -0.5448    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    1.2910   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    1.2945   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288   -1.3904    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411    0.4025   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    0.4120   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.3678    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    0.7386    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.6381    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -0.9628   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    1.3075    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -1.5476   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.5904    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -1.1668   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858    1.0603    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -0.3164    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -0.0536    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162   -1.2335    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    2.0068   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778    1.8585    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    2.0156   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    1.8520    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965   -1.9672   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344   -2.1020    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3381    1.0105   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -0.1124   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    1.9174    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    2.6675    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -2.2369   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455    1.7214    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768   -0.7283    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -2.8604   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -1.6546    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 17  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
337346

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
10
6
2
4
14
3
5
8
7
11
9
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.33
11 0.28
12 0.28
13 0.57
14 0.12
15 0.09
16 0.09
17 0.11
18 0.47
19 0.47
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.57
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 -0.57
40 0.4
5 -0.81
6 -0.54
7 -0.9
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 cation
1 7 donor
6 1 5 8 9 11 12 rings
6 14 15 16 17 18 19 rings
6 15 16 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
20

> <PUBCHEM_CONFORMER_ID>
000525C200000001

> <PUBCHEM_MMFF94_ENERGY>
80.6572

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261948652678150152
10411042 1 17907859505961306582
10835480 77 18335413518504708821
11045977 3 18261114097308213251
11578080 2 13697308554864751260
11646440 116 18059856173314141296
11719270 70 18411131412173160058
11963148 33 18260823825933603962
12107183 9 17621888582789979521
12236239 1 17632295666288998569
12596602 18 17131831018904115355
12730499 353 18410578379357071962
12788726 201 17203335472319341073
13402501 40 18334014999347334363
13533116 47 13829865573619726348
1420 363 18333734619634678819
14251764 18 18334288795613479768
14341114 176 18410579478878969857
14464042 87 17775290443299947472
15196674 1 18410292510185302998
15475509 35 16733807707202725488
17349148 13 12685093661644759495
17844677 252 18409736144871044253
18785283 64 18189618418073862924
200 152 18273494563930077593
20645477 70 18272369720416365438
21236236 1 18271522121722257639
21267235 1 18341335496863821262
21521721 280 18201439224839755096
21623969 137 18411142441448443147
21682296 61 18129390297492234798
23402539 116 16081084870660699903
23557571 272 17313382279892538629
23559900 14 18334852857784621889
239999 70 18341899558913371438
335352 9 18412262831829948254
350125 39 18410293626945826549
3545911 37 18411136935110160221
4073 2 18113905970328432475
4214541 1 18408604730605748293
42630746 31 18343021077895237926
4325135 7 17749394779912743662
4340502 62 17458061551983118330
465052 167 18040995133797677986
5104073 3 18339919294989181488
542803 24 16271927116536173121
59755656 215 18408604746951849550
7495541 125 18186523223894849500
9996256 80 18342173418617699559

> <PUBCHEM_SHAPE_MULTIPOLES>
434.91
15.43
2.06
0.74
13.09
0.33
-0.02
-0.64
1.64
-1.29
0.04
0.43
0.05
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.733

> <PUBCHEM_SHAPE_VOLUME>
233.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$