16491
  -OEChem-10101916083D

 52 51  0     0  0  0  0  0  0999 V2000
    7.0147    0.0768    0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126    1.4929   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -0.5118   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.2312    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    0.2428    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -0.4662   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.5536   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110    0.3488    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.1643    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9169   -0.3142   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.6648   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934    0.4981    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    0.0797    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4702   -0.2311   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706   -0.7012   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7052    0.6192   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   -0.5985   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981    0.2874    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -1.4942    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -0.6960   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351    1.2217   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.4061    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    0.4380    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    1.2158   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -1.4405    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -0.6650   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.7641   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -1.5234    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371    1.3382   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    0.5128    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.4198    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    1.1109   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0106   -1.2815    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8476   -0.5359   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -0.9568   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -1.5919    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2554    0.7496    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1194    1.4475   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248    1.0381   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746    0.3397    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4191   -0.4836   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5587   -1.1730    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -0.9104   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9023   -1.6510    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8007    0.8631    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6606    1.5556   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6066    0.0797   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203   -0.8063   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2837   -1.5423    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3797    0.5520    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3425   -0.2109   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0797    2.0371   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  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
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16491

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
92
73
44
11
30
75
67
99
50
54
104
47
106
13
76
57
34
35
17
95
27
66
53
72
46
105
70
96
48
24
15
33
78
41
29
19
2
61
58
60
100
68
23
91
56
16
40
22
39
12
37
25
45
82
85
90
63
9
88
79
38
74
64
101
49
51
55
65
71
69
59
42
18
14
102
103
31
4
89
83
81
52
43
26
94
107
5
98
97
21
87
62
7
36
32
28
77
80
20
84
3
86
8
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
15 0.28
17 0.28
18 0.28
2 -0.68
52 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000406B00000001

> <PUBCHEM_MMFF94_ENERGY>
4.44

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18272092704000700051
14123256 10 18411699876500137611
14251764 18 17561086891291462314
14251764 46 18410573985151464131
15510794 2 18408045108561326891
155225 1 18334296496775171844
16120349 18 18410011070455067284
21095086 128 12031789158167108245
21362267 2 17968084386987763948
21362267 313 18042115462593971736
22224240 67 17240202145324362810
232437 2 16415478251210650575
23521765 1 18342175561595065195
23581129 1 18409448085244615011
246663 6 13039187013488526419
335352 9 17989485234349789407
33684 2 18411699876479058162
67123 10 18410855464423129095
8209 1 18201719552643257946

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
41.11
0.88
0.66
7.82
0.09
0
7.61
4.15
-0.81
0.07
-0.04
0.02
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.738

> <PUBCHEM_SHAPE_VOLUME>
232.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$