2655002
  -OEChem-04232402483D

 38 39  0     0  0  0  0  0  0999 V2000
   -0.2161   -1.3632    1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    0.2622    0.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    0.4334    0.3796 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    3.1182   -0.6008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -0.0086   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -0.9532   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695    0.5907    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -0.2633   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    1.2298    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875   -0.7310   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    0.8727    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -0.1702    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -0.1920    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    0.5513   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -1.5660    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -0.0942   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -2.2113    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -1.4755   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.9704   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    0.8099   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -1.2990   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.8458   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473   -0.1894    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    1.3460    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -1.0087   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.5455   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818    2.1058    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    1.5888    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1284   -0.0450   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3560   -1.1353   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4029   -1.5623   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368    1.7324    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    1.2218    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    1.4418    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -2.2136    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    0.4641   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -3.2869    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631   -1.9781   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2655002

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
16
7
11
15
14
18
6
3
17
13
12
9
4
1
19
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
11 0.33
12 0.57
13 0.12
14 0.07
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.48
2 -0.81
3 -0.55
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.56
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 3 donor
1 4 acceptor
6 13 14 15 16 17 18 rings
6 2 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0028831A00000002

> <PUBCHEM_MMFF94_ENERGY>
40.7361

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18343301491777792373
10693767 8 18128549172162804910
10912923 1 18059862753087760089
11128504 68 18411417336761843277
11471102 20 18334300851370414738
12107183 9 17622734111157389355
12236239 1 18130790035918082529
12616971 3 18343030964836197921
12670546 177 18409164420109085127
12730499 353 17894917334002929266
12788726 201 17489317390569048617
12969540 114 17168134659560059311
13167823 11 18272089379152790991
13533116 47 18341612650438982357
13760787 5 18412831283077215481
13836976 161 18343866623875365326
14251757 5 18056755653624763599
14528608 73 18259699000115607703
14576447 43 18343864390407935894
14863182 85 16774082834907511878
17834072 33 18413106169473860647
17844677 252 18408609141236390157
18186145 218 17748829613545084066
18681886 176 18060697287051282306
18915474 69 18202280316300083078
200 152 18273215274579913762
20612939 158 18408887347268176380
20645477 70 18410014303995644430
21033648 29 17022615390534572573
21267235 1 17988926669748251639
21709351 56 18338516326768304237
221357 26 18260263014735920924
22224240 67 9727338105864613878
22289505 5 18041276578578021772
22646028 1 18131068203706756219
23402539 116 18200873976630287681
23402655 69 18339365162777548568
23522609 53 17773058512807008809
23557571 272 16271373972257054176
23559900 14 18409731794258402232
29717793 49 18202001006276981765
3004659 81 18201999910923300926
3060560 45 18409453575067784126
312425 54 12319459935331297479
338550 245 17704071763823100550
351380 3 17703784825937872711
474 4 18262238944895664868
5281201 14 18260828159533577556
559249 180 17916301650247986199
602551 16 15769481101932129718
6327066 14 17829050154509257836
633830 44 18260267434557558955
67856867 119 18271519883985890880
7164475 11 18199752440595185072
7471813 234 18273214167117077160
7495541 125 17417806257793817259
9971528 1 18411982426099491040
9981440 41 17620464053580848968

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
13.44
2.09
1.04
10.07
0.9
0
-1.86
3.92
-3.14
0.27
0.79
0.02
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.001

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$