20972
  -OEChem-05132414513D

 48 47  0     0  0  0  0  0  0999 V2000
    4.3678    0.3235    0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -0.3315    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.4220    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    0.4596    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    0.3768    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -0.3878    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -0.5041    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    0.4925   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664   -0.5011   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621    0.4958   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163    0.3769    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8133   -0.3800    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -0.4712   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0839    0.4707   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367    0.3965   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3341   -0.3946   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -1.0851    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -1.0672   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    1.1191    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    1.1013   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    1.0761   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.9857    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -1.0122    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -1.0664   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -1.1084   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -1.1885    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    1.1715    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    1.1038   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572    0.9675   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -0.9714   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -1.1838    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -1.1090   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752    1.1741    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    1.1083   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    1.0593   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    0.9981    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168   -1.0580   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048   -1.0056    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907   -1.1076   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145   -1.1349    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0921    1.1116   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1019    1.1301    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3817    1.0249    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2338   -0.2302   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3576    1.0484   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3732   -1.0273    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2301    0.2340   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3631   -1.0420   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20972

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
26
42
28
61
84
25
41
16
13
60
78
21
38
56
76
52
54
70
37
34
47
87
74
31
85
43
46
17
88
23
81
68
51
64
80
3
83
65
75
19
14
22
5
67
73
29
66
7
86
53
11
45
48
35
33
77
69
55
50
6
32
62
72
4
89
82
36
71
59
57
18
15
79
24
58
30
20
63
12
8
40
44
27
49
39
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
10 0.27
2 -0.9
29 0.36
30 0.36
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 15 hydrophobe
1 16 hydrophobe
1 2 cation
1 2 donor
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000051EC00000001

> <PUBCHEM_MMFF94_ENERGY>
-12.9225

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18273218604055105761
12091667 2 18407760335945680513
14123256 10 18410293605396688750
14251764 18 18411136917935559523
14251764 46 18410856563940051110
17834076 25 18410575084663078918
22224240 67 16153427259358062842
232437 2 18343864420298633759
23521765 1 18341894090834051077
23581129 1 18409448089539575815
246663 6 18410857659151417347
33684 2 18410573980856490346
4325135 7 18409730659738221974
67123 10 18410573998036353031
8209 1 18410293609987042124

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
33.92
0.79
0.61
0.18
0
0
-0.03
-0.54
0
0
0
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.277

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$