16757738
  -OEChem-04262411443D

 33 33  0     1  0  0  0  0  0999 V2000
   -2.2491    1.3086   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -2.4465   -0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -2.1520   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    2.2957   -0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    1.6031    1.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.8884   -1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -0.7792    1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.2344    0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145    0.0720    0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -0.6619    1.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -1.3153   -0.1956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2498   -0.0962   -0.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5620   -1.0975   -0.6123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1016    0.2458   -0.1145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8991    1.2145   -0.0915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3639    0.3104    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    0.2839   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    0.5607   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -1.5538    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -0.0615   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -1.1271   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    0.4283   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    1.3145    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -0.4232    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    0.1323    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -0.6429    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -2.2662   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -1.9871   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    3.0655   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    1.6199    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    1.2598    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378    1.0785   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.2875   -0.6043 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>
16757738

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
115
102
18
1
114
98
110
89
71
59
13
111
119
80
53
117
57
69
118
5
25
72
49
84
70
65
51
81
45
31
8
19
39
78
14
64
50
52
76
73
55
75
97
100
113
48
44
106
109
104
20
12
35
63
38
46
9
7
88
91
93
103
16
61
120
86
58
17
40
95
77
60
99
33
34
27
108
32
4
92
85
83
79
30
87
56
42
43
112
107
11
21
41
28
54
67
101
26
82
105
15
37
68
94
10
29
90
23
6
62
36
22
3
66
116
96
74
47
24

> <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>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00FFB3EA00000002

> <PUBCHEM_MMFF94_ENERGY>
40.9521

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.96

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18341052934653671341
12633257 1 18201993314138507768
14178342 30 18201445770148413127
15209294 21 17917437475718553721
15309172 13 18411146831099932111
15375462 189 18114187466416222564
15375462 478 17749114361186913853
15669948 3 18339356482901948686
16945 1 18340779160833059821
18186145 218 17703797963889156292
19026448 4 16200439065141959661
200 152 17531238487111725359
20645477 56 16630254649283225331
20645477 70 16950826069039526658
212916 134 17988926617907665297
21339142 149 17417806258184168151
22112679 90 18336829787547691564
23402539 116 18130782425758696271
23419403 2 17340644821354289949
23463225 33 18261109677470400078
23557571 272 17560813163771043983
23559900 14 17917159308267444990
23598291 2 18114759242522137228
2748010 2 17832437393034774877
2838139 119 15338280005003205425
474 4 13829837072322173034
5104073 3 18411698811928380786
58807428 26 18339364058960852371
77492 1 18113338630527940374
90316 7 18335413552168095236

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
8.13
1.92
1.37
6.77
0.36
-0.57
-0.09
-3.3
-1.65
0.29
0.57
-0.12
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.365

> <PUBCHEM_SHAPE_VOLUME>
182.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$