16742591
  -OEChem-05052412213D

 50 49  0     0  0  0  0  0  0999 V2000
    6.6543   -0.0828   -1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -0.8760    0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    2.1463    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    2.8562    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    1.4034   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    3.0928    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    2.7651   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -1.0157    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    0.9598   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491   -0.0855   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -2.1069    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -2.2345   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.9128    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -2.6997   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.7548   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -2.1661    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -1.7816   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    1.7869    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -3.6609    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.9023    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    0.7907   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730   -0.1515   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    1.6316    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    1.3827   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    3.5705    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    3.4487   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    1.4326   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    0.6431   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    4.0980    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    3.5278   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -0.4943    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702   -1.3456    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457    1.5574   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -0.2878   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -1.2052    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -2.8470    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -2.8162   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    1.3207    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -3.6203   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -1.4213   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -1.6271    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -1.8561    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -1.5061   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    2.3917   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -3.9150    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -3.9760    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -4.2452    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    0.3049    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    1.3739   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129   -0.6919   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 50  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 37  1  0  0  0  0
 13 18  2  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16742591

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.65
10 -0.29
11 0.28
12 -0.29
13 -0.29
14 -0.29
15 -0.29
16 0.14
17 -0.29
18 -0.15
2 -0.57
20 -0.15
21 -0.14
22 0.71
29 0.15
3 0.14
30 0.15
33 0.15
34 0.15
37 0.15
38 0.15
39 0.15
4 0.14
40 0.15
43 0.15
44 0.15
48 0.15
49 0.15
5 0.28
50 0.5
6 -0.29
7 -0.29
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 22 anion
4 3 4 6 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00FF78BF00000001

> <PUBCHEM_MMFF94_ENERGY>
18.9557

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18271816691990157982
11578080 2 17169813502278204863
12645989 146 18128818740614445047
13402501 40 18341895225175058669
13941206 138 18040434373629173258
14251740 79 18411423924941203233
14251757 17 18201730517726413454
14251757 5 18263086672486543802
14289585 56 17240478075007996268
14617045 38 18408887335127034009
14931854 50 18339351973196837741
15183329 4 18410856577289417038
17627616 140 18191023413276372642
19591789 44 18195241350707867267
21279426 13 18412261770055017740
23559900 14 18340476885193370553
3014063 31 18412825819525361016
373842 8 18267015051666320842
59755656 215 18412829070926685958
6437827 68 18411700984828592420
9862886 166 18412826910800982132

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
13.26
4.52
1.02
13.17
0.56
0.06
0.64
3.93
-2.38
-1.1
0.4
-0.02
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.751

> <PUBCHEM_SHAPE_VOLUME>
267.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$