1548914
  -OEChem-12282200143D

 40 42  0     0  0  0  0  0  0999 V2000
    1.6242   -1.1795    1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -1.6853    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043   -1.6920   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -0.2922    0.4678 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183   -0.7071   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -1.8396   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110    0.6441   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -1.6071    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    0.8411    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -0.2125    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    1.1257    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    1.2218    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.5848    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    1.4793   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -0.5888   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    0.4435    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    2.4895    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    2.6013    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    1.4891   -1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    0.4355   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845   -2.3820    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396   -0.7238   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612   -0.8533   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -1.9014   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754   -2.7960   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    1.4510   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885    0.7054   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -2.4066    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533   -1.6388    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    0.9030    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    1.7902    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    1.9877    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.3320    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    0.4312    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    3.3862    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    2.3084   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650    0.4283   -2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    3.5862    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488   -2.5093    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -3.3721    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1548914

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
5
19
20
4
16
7
12
21
1
10
8
6
3
15
18
13
14
22
17
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.62
11 -0.14
12 -0.15
13 0.08
14 0.03
15 0.08
16 -0.15
17 -0.15
18 -0.18
19 -0.15
2 -0.36
20 -0.15
21 0.56
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017A27200000002

> <PUBCHEM_MMFF94_ENERGY>
49.5492

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 12679191560747584365
10928967 22 17489581243253064382
10968037 57 18272368707157504603
11089746 13 15285359531617290596
11370993 144 10231763270930591344
12592606 108 18271806883029327535
12596602 18 14117502251677730142
12616971 3 17532374167213262280
12633257 1 14979955921330746413
12670546 177 18040715840395497124
12788726 201 17912634718829729865
12892183 10 11815602108415092868
13103583 49 14692572134492992060
13675066 3 10591756597911122576
13941219 33 18201169762817674755
14123255 352 10881403136101003716
14251732 14 18342469153259957268
14251757 5 18262243334220743018
14251758 9 10231764375016852080
14251764 30 17846503642630522926
14528608 73 17603307055439869892
14931854 50 18113606894476035207
14950920 106 14333115395168155062
14951699 99 9222646901243869022
15188451 53 14692270873198509581
15250474 111 18191017903160379602
15463212 79 14129060348021259937
16994733 274 14057264378517817471
17844677 252 16988841657879082816
17870717 6 18334009480646687925
193927 3 18202844365728325824
20693207 138 18262221301117415021
20871999 31 18040712571825255545
21054139 6 18260548897266981426
21401589 2 9079121085548476661
221357 26 18409164445842056523
221490 88 18342454833754992568
22393880 68 18114455678565493756
22950370 63 18202290194999358968
23379529 103 18341615970232599615
235170 7 17530676585410003486
23559900 14 18335969961282158361
238078 22 18408886217829135609
27216 239 10159692530309097405
2838139 119 15285356219812429620
3117164 225 10303820856690119988
312425 83 16372395983524650159
329604 57 18408887343358155438
341906 21 11963686516693156188
3737641 26 16342877429825150206
4259306 186 18273210876876319932
5312625 73 18271526507179142424
5365585 94 18411144606027804691
6669772 16 17836933674107321612
7495541 125 17775282751725416592
7970288 3 18130503153873634415
8217 86 18262806279678165275
9862522 239 9727633886612607113

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
14.17
2.58
1.33
11.41
0.15
-0.34
-8.08
-5.03
-1.87
0.28
-0.26
-0.06
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.54

> <PUBCHEM_SHAPE_VOLUME>
225.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$