146137916
  -OEChem-06142410133D

 50 53  0     1  0  0  0  0  0999 V2000
   -2.9989   -3.7689    0.3842 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -4.6045    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -4.1409    1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    2.4714   -0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    0.1718   -0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164    0.8220   -0.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    0.5124   -0.5086 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -0.3261   -2.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    0.6021   -2.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    3.2437    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    4.1399    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    3.1733    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -1.3252   -0.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4450   -2.1137    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601   -1.8489   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    2.0942   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -3.3702   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607    0.9845   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    2.2550   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    0.2279   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    1.1284   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    0.3581   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -0.5641    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    1.2594   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    0.2726    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381   -0.5092    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -1.1450    3.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916    3.7126   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366    5.1929    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    3.9337    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    2.3181    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2500    3.5744    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -1.5481   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -2.1472    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -1.7134    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741   -1.4692   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483   -1.5440   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -3.8615   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -3.7248   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    3.1705   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -0.4919   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    1.6584    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    1.9094   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -0.4007    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991   -0.1645   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155   -1.4338   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -0.9777    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    1.1537    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141    0.6475    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842   -1.7093    3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  3  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146137916

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
8
104
80
5
67
41
105
27
30
77
4
98
36
106
88
33
109
59
79
7
76
110
3
60
102
48
47
82
17
78
23
97
66
39
16
70
63
71
90
107
62
51
40
91
13
86
75
15
31
100
89
95
22
32
92
29
94
18
9
81
93
52
103
69
25
73
46
58
12
84
72
11
87
26
37
64
68
55
19
20
24
28
21
61
74
85
108
42
44
6
101
43
96
65
53
49
2
14
34
35
50
45
57
38
54
99
10
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.09
10 -0.01
11 -0.2
12 -0.2
13 0.26
14 0.11
16 0.2
17 0.11
18 -0.09
19 -0.15
2 -0.65
20 0.23
21 0.09
22 0.06
23 0.09
24 0.57
25 0.2
26 -0.2
27 -0.18
28 0.1
29 0.1
3 -0.65
30 0.1
31 0.1
32 0.1
4 -0.57
40 0.15
41 0.37
5 0.31
50 0.18
6 -0.71
7 -0.49
8 -0.21
9 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 donor
5 1 13 14 15 17 rings
5 5 6 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
08B5E33C00000001

> <PUBCHEM_MMFF94_ENERGY>
41.134

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17895746430807016634
11007060 377 18130509635459214945
11809386 21 18261387892545970199
12523318 42 18343014519348379650
12549972 3 17775562061284613353
12616971 3 17458626675516999564
12788726 201 18263088879878720554
13540713 5 18115321097322604180
14150023 24 18192711138556857217
14790565 3 18051144592173765493
14844126 61 18338515343669465795
14866123 147 18411710898246127283
15042514 8 18267037227088086005
15131766 46 16590024712365505517
15230672 131 18120674452324937366
15250474 111 18187642527222802190
15320294 125 17968652688790992876
15348495 7 18273205401273306136
15927050 60 18197510536929527415
16990350 14 17260483465468717672
19301679 30 18123488321491826503
21033648 29 17489862718361785928
21703447 108 18052819436066614256
23559900 14 18267298927397718885
255183 313 18199207156527840345
312425 54 18269824338704038418
3383291 50 18413110563579072683
3610482 184 17896625988315942116
4073 2 18342746213210819212
44062 13 18340780294324481652
5085150 59 18340755001130966702
5104073 3 18411982503024521392
5364581 5 17986939929420152640
59755656 520 18340216172409978037
6058803 2 18115603675995244132
613672 6 17907848858140793703
6691757 9 18339355275821108905
6697151 62 17764583610314041183
6712543 237 18121187959015598674
79837 15 18341065016792619217
9961470 85 18196086638732091434

> <PUBCHEM_SHAPE_MULTIPOLES>
516.98
16.73
5.52
1.99
32.18
3.81
-0.74
-1.37
-7.53
-14.67
-2.01
4.5
0.33
-3.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1058.116

> <PUBCHEM_SHAPE_VOLUME>
299.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
