68254498
  -OEChem-05122407063D

 71 74  0     1  0  0  0  0  0999 V2000
    3.5929   -2.4846    0.9953 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -0.3576   -2.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    2.9006   -0.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -3.3997   -1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    4.0165    1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -1.4512   -0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    2.0690    0.8136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -1.0701   -1.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -0.8986    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -0.8147    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    0.3154    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666    0.6565    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    1.0309    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -0.3814    0.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3373   -0.4148    1.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    0.9757   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -0.7894   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.7561    2.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    2.0872    2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -1.4136   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -2.4072    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -1.7379   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -2.4658   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -2.4440   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -1.7707   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -3.0906    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    3.0739    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -2.6559   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -1.2736   -2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -3.1012    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    3.8903   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    3.8966   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    5.2496   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    3.5045   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -1.1592   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548   -1.3979    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    0.0520    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    1.0094    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    1.2455   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    0.8151    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    0.6572    2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.1130    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379   -0.4776    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -1.3585    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252   -0.3665    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    1.1828   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    0.9980   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    0.6272    3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    0.7580    3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    2.2842    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    2.9024    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671   -0.5505   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -0.8009   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -1.2631   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -3.6261    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -3.5738   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -2.7837    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2627   -2.5710   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -2.1541   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -0.4081   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839   -1.1297   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -3.6335    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    4.4037   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    2.8749    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    4.4189    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    5.9723   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    5.7056   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    5.1748   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    4.2190   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    2.5089   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    3.4504   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4 23  2  0  0  0  0
  5 27  2  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  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 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 25 54  1  0  0  0  0
 26 30  2  0  0  0  0
 26 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68254498

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
99
57
23
28
34
93
67
81
90
39
79
35
41
55
44
63
85
52
75
48
91
42
21
92
53
31
83
25
50
86
68
43
37
15
58
100
76
16
89
3
82
13
47
88
51
38
95
10
66
78
32
17
60
94
96
49
64
72
40
9
65
80
61
70
97
84
12
62
59
24
101
56
77
26
7
4
69
27
73
33
71
22
30
45
87
20
98
18
29
19
74
46
8
36
5
6
11
2
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.33
14 0.3
16 0.3
17 0.57
19 0.3
2 -0.57
20 0.3
21 0.1
22 0.12
23 0.54
24 0.09
25 -0.15
26 -0.15
27 0.78
3 -0.43
30 -0.15
31 0.28
4 -0.57
5 -0.57
53 0.37
54 0.15
55 0.15
6 -0.66
62 0.15
7 -0.66
8 -0.55
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
3 20 28 29 hydrophobe
4 31 32 33 34 hydrophobe
5 9 10 11 12 13 rings
6 1 8 9 17 21 22 rings
6 21 22 24 25 26 30 rings
6 7 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
04117B2200000001

> <PUBCHEM_MMFF94_ENERGY>
102.1623

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18194383529548431727
10256941 240 17683495391963525220
10670039 82 18410864231306286686
10871710 139 18411981321844808371
1100329 8 18193837274270117591
11513181 2 17631188522662639452
11595378 159 18335704897322420210
12100795 323 17831861248657158568
12156800 1 15815560452951708960
12166972 35 17968653942526376623
12522641 126 17688015836674196239
12788726 201 18260840293364607342
13122387 1 18410863195670639384
13965767 371 17981061720723560443
140371 6 18269564995008469287
14068700 675 18201145659487674029
14840074 17 18266478545604657337
15961568 22 18199183074303254836
15975801 100 18263084332378402392
17627616 140 17830182659616417340
17899979 19 18262231230902208365
20642791 239 18336256930007090743
20764821 26 18265606598692955864
21304303 64 18337381648940007549
21716022 299 15328935616197442975
25019877 29 17059780038752372831
25265897 201 16341488767803232153
3493558 16 17909541006593697010
392239 28 18411135801861448936
469060 322 18333733515559246961
50677037 204 18265340684894760156
5252454 2 17909283389907134016
6036956 94 18260554372691583388
653340 110 18265886978590129980
6608658 132 18409739460532770422

> <PUBCHEM_SHAPE_MULTIPOLES>
665.13
10.37
6.24
2.19
8.36
7.78
0.2
-5.03
1.34
-2.87
-1.74
-1.04
0.91
-1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1394.339

> <PUBCHEM_SHAPE_VOLUME>
377.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$