6555474
  -OEChem-05142411003D

 49 51  0     1  0  0  0  0  0999 V2000
   -2.0182   -2.1828    0.0864 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -2.8451   -1.6262 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    1.9917   -0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598    2.6784    0.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    0.6683    0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -0.6694    0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -1.2351   -0.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -0.0117   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0121   -1.3797    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190    0.7829    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -2.2558    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.0734    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -1.4534    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432    0.7974    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.3842    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -0.6581    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    1.7647    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238   -1.5407   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    3.3434   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    3.3890   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -0.1981    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.2075    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    0.9848    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -1.4083    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472    0.9760    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332   -1.4170    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   -0.2248    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972   -0.1954   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9422   -1.9164    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9892   -1.2201    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252    1.6345   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    1.1862    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375   -3.1060    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9922   -2.6575   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3051    0.9967    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2388    1.7591   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1488    0.2579   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    0.2103    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    3.7017    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    3.9745   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.8563   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    3.0071   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    2.7544   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    4.4110   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    1.9285    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -2.3636    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960    1.9042    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -2.3530    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3236   -0.2319    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6555474

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
25
21
9
26
31
34
27
12
29
24
3
28
18
16
20
5
14
10
8
30
11
15
17
22
6
7
33
2
32
19
23
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.18
11 0.18
12 -0.18
13 -0.14
15 -0.09
16 0.1
17 0.81
18 0.5
19 0.28
2 -0.38
21 0.54
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.43
38 0.37
4 -0.57
41 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
6 -0.49
7 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 12 13 15 16 rings
6 22 23 24 25 26 27 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0064075200000001

> <PUBCHEM_MMFF94_ENERGY>
75.5614

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342165710010837530
10050765 1 18053666871794869603
10165383 225 17847059982734835514
10906281 52 18337411395287309367
1100329 8 18263646336721574155
11524674 6 16845572036651483799
11578080 2 13181644065642980865
12166972 35 18339926016613122720
12236239 1 17749391476945989490
12516196 113 18260546740538900554
12838862 33 18338780261515341625
13402501 40 18343301465897179946
140371 6 18339656572456661477
14117953 113 18411420587920276733
14341114 176 18409731768372755010
14840074 17 18202275918264102583
14933364 13 18412545418638854834
14955137 171 18339643442214376785
15849732 13 18413106186215912695
16087824 20 18263924333877990949
167882 2 17971762322038476709
17492 89 17975135662926212323
18336668 15 18113338626222937061
19611394 137 18188784975232780115
20642791 13 18270125591730924445
20642791 178 18335995267392711061
21033648 29 17988066902989204194
21236236 1 18342457006428020080
21267235 1 18336270123740201739
21304253 13 18412262848282388545
23402539 116 18410851070941104479
23559900 14 18339917225379427353
24771293 8 18272375235624098937
25019877 29 17632296795944786254
3004659 81 17967531298531596552
335352 9 18408884049487472405
350125 39 18343581858826903736
4073 2 18114747148411644474
5104073 3 18268722614699035459
59755656 215 18202287966127928670
59755656 520 17313099774134785211
7226269 152 18260827090693310643

> <PUBCHEM_SHAPE_MULTIPOLES>
535.78
17.68
3.3
0.93
8.92
1.92
-0.28
-2.76
4.29
-0.68
-1.26
0.26
-0.02
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.498

> <PUBCHEM_SHAPE_VOLUME>
306.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$