5353290
  -OEChem-10101911183D

 53 52  0     0  0  0  0  0  0999 V2000
    3.5789    2.2268    1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -0.9499   -0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -3.1030   -1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499   -1.0118   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    0.1760   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457   -2.2879    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    1.4652   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -3.4367    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    1.9786    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -3.3626    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -3.2050    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034   -2.2818    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -1.9320    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    2.1902   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -0.9825   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416    0.2938   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    2.6424    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    1.4921   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -2.1935   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259    3.6123    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    2.4336    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    2.8922   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    3.3435    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.7504    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -1.2053   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -0.1014   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    0.3674    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347   -2.1071    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280   -2.5709   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    2.2518   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    1.2949   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -3.6613   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -3.1954    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -4.3395    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -4.3446    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -3.3731    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -4.0425    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -3.2923   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -2.4934    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271   -1.3087    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -1.7927    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    1.9770   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -1.1341   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    0.3217   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840    0.3258    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    2.8510    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288    1.5906   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    4.4934    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    3.8657   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    2.3401    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    2.6940   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    3.5335    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.8699   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 53  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 19  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 41  1  0  0  0  0
 14 17  2  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  2  0  0  0  0
 18 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353290

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
11 0.14
12 0.06
13 -0.29
14 -0.14
15 -0.29
16 0.28
17 -0.15
18 -0.29
19 0.66
2 -0.65
20 0.28
21 -0.29
22 -0.15
23 -0.29
3 -0.57
41 0.15
42 0.15
43 0.15
46 0.15
47 0.15
50 0.15
51 0.15
52 0.15
53 0.5
7 0.06
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
3 2 3 19 anion
4 10 11 12 13 hydrophobe
4 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051AF4A00000001

> <PUBCHEM_MMFF94_ENERGY>
11.23

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 17042613011751961774
1100329 8 18122063100448738136
13402501 40 18340490083869723645
14251757 5 18119259595022479588
14251764 38 18339646637580322398
15256400 18 18410574002384197893
19591789 44 18338514115013426204
19930381 70 16537073572791816379
3014063 31 18410575119481740210
325973 47 18267305335304314342
338550 245 18335423405276590572
3493558 16 18267308638054952846
437795 70 17766857030597274246
6437827 68 18410856525654669044

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
11.08
6.21
0.96
5.46
0.68
-0.04
1.2
0.79
-1.82
-1.06
0.06
0.2
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.032

> <PUBCHEM_SHAPE_VOLUME>
277.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$