6869
  -OEChem-06022018543D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.0256   -1.2930   -1.1701 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238    1.9566    1.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785   -0.6601    1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629    1.3847    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    1.3613   -1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -0.0589   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    0.7985    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    0.5800   -0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766    0.5307   -1.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7193   -1.4719   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -0.2761    0.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0592    1.3167   -0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0645    1.5037    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481   -1.4497   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -2.8048    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    0.2645    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    0.6699   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.1875   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -0.2097   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659   -1.0432    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.4744   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642   -1.1954    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503    0.3220    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -0.5129    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    0.9756   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -0.5196    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    2.2727   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -2.2434   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7628   -1.6153   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.4942   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317   -3.6533   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -2.8667    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751   -2.9451    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335   -0.0335    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8879   -0.3245    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    0.1528    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -1.2322   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -1.6127    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115    1.1255   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101   -1.8503    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397    0.8532   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397   -0.6326    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6869

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.45
10 0.23
11 0.36
12 0.28
13 0.58
16 0.66
17 0.57
18 0.34
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
34 0.37
35 0.5
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.36
7 -0.59
8 -0.65
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 10 14 15 hydrophobe
3 3 4 16 anion
4 7 9 12 13 rings
6 19 20 21 22 23 24 rings
7 1 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001AD500000005

> <PUBCHEM_MMFF94_ENERGY>
71.7929

> <PUBCHEM_FEATURE_SELFOVERLAP>
59.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17346593085050436808
10591671 39 8286195054910066585
106641 1 15769773581205746487
11089746 13 10952050052937406134
11315181 36 18201151139575780477
12166972 35 17749112205883828564
12236239 1 18187368718240228616
12596602 18 18412822500127512688
12616971 3 17967821556426030852
13668630 136 16370727019869154754
13685833 64 17022906748484050072
13782708 43 14996293538637827512
14341114 176 17704077266029211340
14844126 61 18200875184060040319
14848160 23 16081087070111210048
14849402 71 18199743821440360832
15183329 4 17894905244192366506
15348495 7 17417804093541990402
15716309 27 18260266335409888802
17093844 174 17989483030905017939
17780758 139 18413387648582047187
17857418 61 18259701207797376046
19377110 9 18411702071966858896
19958102 18 12612749129252554880
200 152 17675926494960180556
20281389 69 11167941351400271982
21033648 29 15338822150519971234
21623969 137 17385445401991349610
21756936 100 10519988187962507925
220451 1 18186805777383007862
22061861 79 15430034349357299026
22224240 67 16486971791124526501
23198884 109 9367343738752981696
23522609 53 17897757359953818764
23559900 14 18264480861578190993
2838139 119 10087644805784483222
314194 84 17749391473215102408
3383291 50 18200597012071819439
351380 3 17749389265090306970
4015057 19 16588314929256587612
5104073 3 18200601431059442889
5364581 5 17630875187460531400
559249 180 18334011697060919543
67856867 119 18338239387641639700
7226269 152 18059860532880058721
7495541 125 18412258467958708408
9953998 17 18273207608685672314
999808 66 16733278914791925579

> <PUBCHEM_SHAPE_MULTIPOLES>
458.45
18.8
1.87
1.47
25.7
0.55
-0.03
4.65
-5.54
-2.5
-0.23
-0.29
-0.06
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.79

> <PUBCHEM_SHAPE_VOLUME>
260.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
