44229066
  -OEChem-05052405123D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.1495   -1.1273    1.2308 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -2.5863    1.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -0.3640    2.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    0.8042   -0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.8003    0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -1.0628   -1.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -2.8159   -1.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    0.3445    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -0.5443    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    0.1563   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.6092   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    1.4932    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    1.1637   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    0.7511    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -1.3865   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    2.4856    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    2.3259   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    1.2042    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -0.9333   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    0.3620   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    2.1393   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    1.6519    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    1.0492   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    1.4240    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689   -2.3958   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775    3.4005    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054    3.1154   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    2.2213    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -1.5930   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   -3.4301   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -3.1717   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754    2.3232   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665    2.2639    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047    2.8718   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44229066

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.29
10 0.23
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 0.08
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.4
31 0.4
4 -0.36
5 0.32
6 -0.57
7 -0.88
8 -0.15
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
5 5 6 8 10 11 rings
6 8 10 12 13 16 17 rings
6 9 14 15 18 19 20 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>
02A2E1CA00000002

> <PUBCHEM_MMFF94_ENERGY>
66.4249

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18191026909748724264
10498660 4 18260822657770414949
11046707 91 11312063136355789096
11370993 144 12396836906073213788
11640471 11 18187348914098430771
12173636 292 18272075077138334629
12363563 72 14117511030558909768
12788726 201 18117269478997784931
12892183 10 11241974797887178022
13103583 49 8213876902502106980
13464514 151 18408326575480235666
13544653 18 11527936851053435042
13675066 3 13623800666519553844
13911987 19 15048043303529786832
13994607 96 17968674794587226069
14142880 1 17458344186574527223
14251764 38 18121497127519835800
14251764 75 18124321510487358193
14341114 328 12540992758482612684
14713325 29 18339934817175393131
15463212 79 18336255825530491498
15475509 35 10300378376152388733
15534591 1 18261111867977658491
18186145 218 17968383342659735178
20281475 54 10159704603472521208
20291156 8 9799399036216333333
20361792 2 13542459895043539379
20871999 31 17988921180436980597
21713013 43 16845002536888240319
21756936 100 18040721385108716064
21864079 5 17895470319621810596
22079108 93 17604161350136471241
22393880 68 18131634517400149478
22907989 373 17829625190046098598
23402655 69 18342459218826800796
23557571 272 18267026243891904982
23559900 14 17631443489396961290
24859131 72 7997970171752442569
25 1 18188495661924377274
25265897 201 17984737555667857204
2637199 183 18267306434952572507
3027735 51 13254251410514351629
4028521 119 18409727356929834004
474 4 18040998431778920052
59755656 520 17530687606306660626
633830 44 18261110708220437366
90316 7 10737571562349629671
9981440 41 18263075677787076010

> <PUBCHEM_SHAPE_MULTIPOLES>
403.47
9.05
2.72
1.48
7.76
0.25
-0.51
-7.2
4.13
-0.96
0.12
-0.44
0.37
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.833

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$