5282761
  -OEChem-06042102443D

 54 53  0     0  0  0  0  0  0999 V2000
    6.6470   -0.7858   -0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038   -0.2443    1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -1.9688   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -1.8734    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -1.5210    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -2.3569   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -1.6182   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494   -2.3149    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -1.1447    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069   -0.9453    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    1.9821   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    2.4964    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    1.8141    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    2.6336   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    0.1103   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -1.2371   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    1.2806   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    3.1155    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    3.2854   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187   -0.7076    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -1.3458   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -3.0023   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -0.8400    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -2.4845    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -0.4859    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -2.1334    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -3.3885   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -1.7517   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -2.6576   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -1.0187   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593   -2.6569   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -3.0391    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -0.1074    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -1.7426    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241   -1.0709    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.6387    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.6856   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    1.0265   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    1.8062    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    3.4680    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    1.1870    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    2.7903    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    3.3407   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.6677   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -0.1069   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -2.2832   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174   -0.6555   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    1.9286   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    2.3975    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    4.0729    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    4.0222   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    3.6290    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    2.3373   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4294   -0.4349   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  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 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282761

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
13 0.14
15 -0.29
16 0.06
17 -0.29
2 -0.57
20 0.66
45 0.15
48 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 11 13 17 hydrophobe
3 12 14 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00509BC900000001

> <PUBCHEM_MMFF94_ENERGY>
-1.1344

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
10730089 173 18410295779046201694
1100329 8 18410294705029947593
12596602 18 17458063746595518026
12838862 33 18265598919776649229
13402501 40 18341610391111805976
14466204 15 18336263461824172818
18336668 15 18186243926345349693
20721686 56 18263927816431069779
23402539 116 18413384341215246966
23557571 272 18343029865425069718
23559900 14 18412536613903358489
338550 245 18335421334923174764
59567204 34 18410294705446549268

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
13.41
4.23
0.86
11.31
3.11
0.08
-5.5
1.15
-0.4
-0.33
0.24
-0.03
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.047

> <PUBCHEM_SHAPE_VOLUME>
252.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
