20343347
  -OEChem-04192421203D

 36 36  0     1  0  0  0  0  0999 V2000
    2.3177   -0.2011    2.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -1.9509    0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    0.3209    0.1056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1778   -0.1738   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    0.7305    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    0.1713    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -0.8267   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -0.2033   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -0.6034   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.9090   -2.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    2.0388    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.7412    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    1.4796    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    2.4133    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -2.0070    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -1.3561   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.1818    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -1.0475   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -0.3396   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -1.2222   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    0.2164   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -1.4594   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618   -0.9017   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    1.8180   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    1.1762   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    0.5568   -3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    2.7769    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    1.7883    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    3.4320    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -2.6071    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -2.6691    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -1.6487    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -1.9300   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -0.5295   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437   -2.0117   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -0.8916    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 36  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20343347

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
11 -0.15
12 0.66
13 -0.15
14 -0.15
2 -0.57
20 0.15
27 0.15
28 0.15
29 0.15
3 0.2
36 0.5
5 -0.14
6 -0.14
7 0.14
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 1 2 12 anion
3 4 9 10 hydrophobe
3 7 15 16 hydrophobe
6 5 6 8 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
01366A3300000001

> <PUBCHEM_MMFF94_ENERGY>
37.3078

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17824793742686060148
12202030 40 16988846051065779543
12363563 72 18200583817525253247
12423570 1 11618696008746577840
12553582 1 18339642338851003907
12707595 3 18268147737599963199
13083527 12 17481946380543735545
13296908 3 17988922279763888109
13538477 17 18263932046435772913
13898156 1 18189627054957286584
14115302 16 18114167610998340237
14252887 29 17915745481820987587
14817 1 11938785713228480956
15279307 12 18044672913676142259
15375462 175 18201454548934803303
16752209 62 18341049619302850717
16945 1 18113899389979689529
18186145 218 17169010996107490780
19766037 51 18267601271704585191
20361792 2 18200594816941493695
20645476 183 17970365736460404093
20645477 70 17840014475812814047
20711985 344 18271534095879601249
20715346 28 17274812541418770769
20871998 22 18059295490971342453
21061003 4 15338570314606031652
21639500 275 16733283321117335756
21731516 1 18342174522571662727
22112679 90 18115871793807734216
232386 152 18337942415994910051
23402539 116 18335714831934833716
23419403 2 16531646047951646696
23557571 272 18059563689840320065
23559900 14 17628927733994223310
23598291 2 17678744418739637273
2748010 2 18201992261776730041
53748568 43 18042422247749653604
6049 1 17203325589678681328
6338986 31 18126821963336988207
77492 1 18041569026995570224
8030462 33 18333169457614870497
81228 2 18272648996575841105
88987 49 18198618835211006144

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.62
2.16
1.85
0.43
0.79
0.11
-2.96
1.05
1.59
-0.27
-1.63
-0.48
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.196

> <PUBCHEM_SHAPE_VOLUME>
186

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$