5312419
  -OEChem-05092405143D

 48 47  0     0  0  0  0  0  0999 V2000
    1.6712   -4.3411    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -2.3027    0.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    1.1636    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    1.0080   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    1.7314   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.4036    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.8556    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911    0.2035   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    2.4544   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686   -0.3770    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020    2.5434    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585   -0.3998   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    1.1249   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    1.9570    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -0.9433   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7675   -0.6243   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146   -2.4678   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -2.9895    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.8242    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    0.1880    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    1.9854   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    0.3639   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    1.0797   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    2.7157   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291   -0.5637    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754    1.0542    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    2.4894    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    0.8679    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876    1.1657   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -0.4622   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    1.8717   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    3.4694   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8538    0.3107    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720   -1.3218    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    3.1198    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -0.8374   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7574    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6195    1.3551   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    1.4651   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.6075   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.5140    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    2.0770    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1063    0.3067   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5992   -1.0368    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5208   -1.3363   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -2.9201   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -2.8018    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -4.6826    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 48  1  0  0  0  0
  2 18  2  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 16  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312419

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
11 -0.29
13 0.14
14 -0.29
17 0.06
18 0.66
2 -0.57
35 0.15
42 0.15
48 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 18 anion
5 12 13 14 15 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00510FA300000001

> <PUBCHEM_MMFF94_ENERGY>
2.2122

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18336829791895523194
10669705 251 17753352034764606427
11014199 57 17547574773617721886
12596602 18 17346605179319964873
13533116 47 18273214210098171305
13836976 161 18260833743328945132
14617045 38 18410579508685271797
15003188 105 18265056838589537870
15110567 62 18410576175621825330
15483637 11 18050005798854591603
19427546 62 18123185972699991184
20567600 347 18186237325333744720
20645477 70 18334571330666865065
21285901 2 17676483926176246933
22224240 67 18271236248672623160
23596394 208 18187636964849692597
33824 294 18410573985668727688
338550 245 18191871347283936559
42630746 31 18413106186242565465
5283384 97 18413101750036967759
5312625 73 18410012135237301715
556388 4 18266741285886166368
59755656 215 18408039632989220629

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
15.41
4.06
0.83
35.44
4.43
-0.03
0.52
-2.77
-6.13
0.81
-0.15
-0.11
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.419

> <PUBCHEM_SHAPE_VOLUME>
226.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$