6713972
  -OEChem-04232415183D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.7530   -0.7951    1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    2.3508   -0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    0.3527   -2.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    1.3075    2.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -2.1964    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.9170   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -2.3977   -0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    0.1501    0.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -0.2309   -0.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -1.6914    0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039    1.2624   -0.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1062    0.9758    0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5792    0.0323   -1.2442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5093   -0.4891   -0.1449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0618    0.3242    1.5893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2240   -1.7683   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    0.6973    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    0.1990   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    1.5768   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    1.9338    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -0.7541   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    0.2542    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -0.0523    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -2.5717   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -1.6208   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -0.8542    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    2.4865   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    0.6757   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    1.9354    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156   -1.5014    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799   -0.1421    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797    1.2880   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -0.2317   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6713972

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
85
84
42
55
70
15
71
73
75
76
50
37
59
53
58
51
8
77
63
72
39
87
66
81
23
60
11
82
67
7
79
18
54
27
32
34
74
17
49
78
61
12
56
25
62
64
10
86
69
5
80
22
24
43
2
48
44
65
30
9
57
68
83
4
20
46
33
41
47
38
28
40
21
3
35
19
36
16
52
31
29
6
26
45
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.02
11 0.28
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.69
18 0.3
2 -0.68
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0066727400000001

> <PUBCHEM_MMFF94_ENERGY>
38.9778

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.956

> <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 18261675857429118794
11357001 24 17489315152748682121
11578080 2 17488155219368778537
12824470 246 18343302578161951427
13024252 1 16660369164603494937
14123260 362 12757149065318087694
15375462 189 17774437325218578422
15906896 17 17559400154307500065
16945 1 17912625093596600013
19433438 38 18113610205826813510
19868273 293 12612746943177296128
200 152 18342457084037864776
20871999 31 17676476268280699911
23557571 272 17822282535062369869
23559900 14 18335408110871773004
23598288 3 17489595583943357449
4072396 5 16845027774949813323
5262128 65 17603873325123618244
58051976 100 18343589520732249860
84936 31 17616813670797488157
90316 7 16056882446427144563

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
7.38
2.17
1.48
6.86
0.56
0.06
4.5
0.77
-0.09
-0.03
-1.56
-0.46
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.401

> <PUBCHEM_SHAPE_VOLUME>
181.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$