44457783
  -OEChem-06192615443D

 52 55  0     1  0  0  0  0  0999 V2000
   -2.4481    1.7341   -1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -2.0280   -0.0754 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.2453   -0.2787    0.1699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    0.8172    0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -1.2814   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6840    0.2275   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -2.0201    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.2597   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    0.0397    0.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2129   -1.1785    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    1.0066   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    0.7986    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    0.2205    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -3.3471   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    0.7753    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.9406   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556   -1.4686    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    2.3907   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -4.1247   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    2.1527   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    2.9474   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.6313   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703   -0.1371    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8763    0.9667   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470    0.4750    2.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -1.2944   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -2.9649   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -2.2490    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -1.8111   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -1.0499   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -0.1784    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    1.8327    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -3.2703   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -3.9472   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -2.4031    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0558   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520   -0.1930    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -5.1839   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -4.0660    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -3.8034   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    2.5926   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    4.0256   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885    2.5943   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9145    1.8360    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -1.0489    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060   -0.4565    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6799    1.6021   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3104    0.0022   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658    0.7851   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030   -0.2633    3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    1.3254    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    0.8399    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44457783

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
2
10
9
4
8
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.18
11 0.03
12 -0.29
14 0.27
15 -0.15
16 0.57
17 -0.3
18 -0.15
2 -0.81
20 -0.15
21 -0.15
22 0.3
23 0.3
3 0.03
32 0.15
35 0.15
36 0.15
37 0.27
4 -0.66
41 0.15
42 0.15
5 0.41
6 -0.17
7 0.18
8 0.27
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 3 cation
1 3 donor
5 3 10 13 15 17 rings
6 11 13 15 18 20 21 rings
6 2 5 6 8 9 12 rings
6 5 6 7 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
02A65F3700000001

> <PUBCHEM_MMFF94_ENERGY>
56.3829

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17618219507935569630
10616163 171 18196372752489311494
10967382 1 18338795620550403286
1100329 8 18411414012647333242
11045977 3 17894636928625724843
11578080 2 17344055536361536578
12236239 1 17560795494666172933
12633257 1 18410003347802883342
12788726 201 17632309951329821920
12838862 33 18338215117255878616
13140716 1 18340198709082852274
13540713 5 18191854833804875310
13583140 156 17749387036123729739
138480 1 17619066135972538191
14178342 30 18051112985841516352
14790565 3 18412263909197053581
15196674 1 18410854399571991542
16728300 4 17101407296067466466
17138139 8 17629729466844113695
17349148 13 17918278623356620904
19591789 44 18410856602874662963
20028762 73 18129932386858136495
20691752 17 17531795991890575666
20739085 24 17981066127639496658
21033648 144 18270108145273412924
21033648 29 18338782447237626784
21033650 10 16342605905955718600
21236236 1 18270679882998895015
21267235 1 18338242557690903130
21307412 95 17915483639778552654
21859007 373 17897700125224893732
22393880 68 18197224857227202828
23227448 37 18339359768161501014
23558518 356 17972596860285806106
23559900 14 17096376046442597403
23569917 315 18202001006257046023
23569943 247 17199682770624050030
335352 9 18411134715487891846
34934 24 18410004469000214328
350125 39 18268994352958219403
474 4 18342738477357598623
5104073 3 18267861860624419514
7832392 63 18339074991035356414
9709674 26 18342459287630927230
9999458 23 18186801362124959582

> <PUBCHEM_SHAPE_MULTIPOLES>
493.68
11.49
3.56
1.15
4.92
2.9
0.56
-6.17
0.47
-0.65
-0.82
2.21
-0.24
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.174

> <PUBCHEM_SHAPE_VOLUME>
271.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
