146152588
  -OEChem-06142410143D

 42 43  0     0  0  0  0  0  0999 V2000
    1.2784   -2.4814    0.8928 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    1.8596    1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -0.5563    2.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -0.2588   -2.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -0.0020   -1.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    2.6717   -0.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -0.2600    0.6210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.4928   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    1.9585   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.2339    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    2.8066   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -0.5927   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    2.1541    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    1.0579    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    2.2035    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.9492   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -2.1546   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -1.3398    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -0.9212    1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -0.3279   -1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   -3.1768   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528   -1.9501    1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    2.2911   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686    2.1470   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.3672    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -1.1538    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    2.5597    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    3.8643   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -1.1929   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013    0.3163   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    2.9768   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214    3.1279    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    2.0576   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.0878    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763    1.2346    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.4770   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -1.0531   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    0.0558   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -4.0946   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -2.8368   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -3.4250   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059   -2.4915    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  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
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  3  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152588

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.24
10 0.09
11 0.3
12 0.2
13 0.06
14 0.3
15 0.57
16 -0.03
17 -0.04
18 -0.2
19 0.77
2 -0.57
20 0.14
21 0.14
22 -0.18
3 -0.57
31 0.37
4 -0.21
42 0.18
5 -0.21
6 -0.73
7 -0.47
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 22 hydrophobe
1 6 donor
5 1 7 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61C8C00000001

> <PUBCHEM_MMFF94_ENERGY>
23.1939

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17698721746131207440
10382601 240 17917136286915865690
11067466 332 18114176475573481852
12156800 1 15189996576656562732
12553582 1 18411693318359494087
12633257 1 18339917216647366803
12778500 126 17843714177847591555
13464513 79 18189055463481946395
14178342 30 16843009143755648654
14957384 54 13254508820694019633
15422964 175 18411417285079720109
15635459 17 18260831535636419467
15664445 248 17095807723738485445
17492 54 15213878136546913447
20397935 70 18119541070906714163
20578428 11 15577549403849403111
21197605 99 17108483104432518187
23419403 2 16303219320479167932
23466295 7 17193223079311798406
238 59 17762011765835378701
2818148 4 17911265852289979926
3052486 1 16228587825565358195
35225 105 17324105649563337211
3737641 26 18270136620579446631
3797600 57 18113617897881203590
5282274 181 17975700807312366747
539174 4 17131825461248024183
57527585 103 16188087980824527671
7987 15 18128261094939910919
81228 2 17622698956808438280

> <PUBCHEM_SHAPE_MULTIPOLES>
424.94
7.35
3.53
2.1
9.09
0.46
-0.17
-4.49
-1.16
-0.59
0.09
-0.34
-0.63
2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.307

> <PUBCHEM_SHAPE_VOLUME>
253

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
