5282953
  -OEChem-04242411283D

 54 54  0     1  0  0  0  0  0999 V2000
   -2.2191    2.5672   -2.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -2.0804    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    0.5896   -2.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801   -0.0730   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    2.2747   -1.0392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8971    1.8649   -1.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0711    3.4655   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    3.1561    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    0.4290   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    2.0515    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554   -0.4054   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -1.8663   -0.3456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6023   -2.7253    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -2.4975   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.7781    3.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -3.3086    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -3.0871    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.6348    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -1.4006   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.7034    3.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    0.0280   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    0.1711   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    1.5451   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382    2.4369   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    3.8468   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004    4.2749   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    2.8524    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    4.0717    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    0.0339   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    2.3402    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    1.1193    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -0.0113    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -2.1576   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -2.5484    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -3.7829    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -1.4341   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -2.7455   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -4.3758    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -3.0534    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    1.4678    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    2.6993    3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -3.4007   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -3.7367    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -0.9572   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -1.3550    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.6512   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -2.0943    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -0.2633    2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973    0.5980    4.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.9491    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -1.9012    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    0.7443   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    0.3123    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185    0.6735   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 51  1  0  0  0  0
  3 22  1  0  0  0  0
  3 54  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282953

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.3
11 -0.29
12 0.42
2 -0.68
21 0.06
22 0.66
23 0.1
24 0.1
29 0.15
3 -0.65
32 0.15
4 -0.57
5 -0.05
51 0.4
54 0.5
6 0.09
7 0.09
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 22 anion
4 7 8 10 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00509C8900000001

> <PUBCHEM_MMFF94_ENERGY>
11.0799

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18260561017459054014
13111901 137 17773591823375886200
13402501 40 18341607182755580426
13617811 41 18047168792746565749
13947920 24 18338240470289460976
14123250 116 17911524198688479460
14251740 79 18341621378197461158
14251757 17 18342170111809165496
14932702 115 18270394984574377952
17977149 70 18192425501250285248
20531524 4 18126817500454407776
20600515 1 17912677831415657550
20765182 40 18411125940795898346
23419403 2 17702374238112742576
3524813 1 18341607169997519499
469060 322 18116176457091070299

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
9.11
4.88
2.33
11.48
0.18
-1.81
2.38
5.25
-3.7
-0.71
0.83
-2.35
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.478

> <PUBCHEM_SHAPE_VOLUME>
264.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$