19588
  -OEChem-04262406123D

 32 32  0     1  0  0  0  0  0999 V2000
    1.0556    0.1935   -0.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    0.7292    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -0.3055   -0.5584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -1.5281    0.4274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8175   -2.4534   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -0.0532    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -1.8200    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    0.7194   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -2.3424   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413    0.4769    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    2.0724   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    1.8297    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    2.6275   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    0.2479   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -0.3938    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.8070    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -2.2582    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -3.4939    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -1.6717    2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -2.8583    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -1.1729    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -3.0756   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -1.3504   -2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -2.5382   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -0.1257    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    2.7000   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    2.2622    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    3.6808   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -0.6721   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -1.4481    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    0.0369    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.1422   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  9 22  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
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  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
M  END
> <PUBCHEM_COMPOUND_CID>
19588

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
112
81
93
57
47
80
121
51
110
53
77
60
100
55
94
49
104
84
102
58
107
113
117
16
83
43
119
39
70
27
64
50
98
108
29
118
74
76
103
109
101
59
36
71
88
120
52
22
66
38
62
95
91
73
34
115
46
54
68
86
28
96
85
40
65
30
21
56
114
72
79
78
33
15
61
32
89
82
97
45
12
26
99
17
13
92
116
48
19
6
122
8
67
42
24
7
14
105
69
87
31
4
35
41
5
63
111
106
18
10
90
25
20
11
9
3
23
44
75
2
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.78
15 0.3
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.73
4 0.14
6 -0.14
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 7 hydrophobe
1 9 hydrophobe
6 6 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00004C8400000001

> <PUBCHEM_MMFF94_ENERGY>
35.5166

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17834397813297135591
10610426 29 16771815817708406159
12035759 4 18048567379941700431
12423570 1 15801510842117014989
13004483 165 17985528186190706246
13024252 1 17530686506684048121
14817 1 12656198225663552471
15490181 7 18191852444895736528
15669948 3 18335712641269397420
15775835 57 18265055721486239976
16945 1 18341607109894123629
20511035 2 17178809581314067673
20524608 308 18343302539549242166
20645476 183 17242768366033198790
20711985 344 18337096951751407170
20871998 184 18339657688610055887
21501502 16 18339646762609237940
21524375 3 18192432969981946609
2306618 200 10735880517412729182
23388829 49 17479173515007789605
23402539 116 18272081700130866373
23419403 2 16198435849814963755
23559900 14 18199467676511983606
23728640 28 18408605829590031202
257057 1 17981600777942615143
43471831 8 17824549569172527083
4663303 62 17477213730199530741
5706482 22 18264203612954424457
6338986 31 17910387617361599799
69090 78 18343301422952619263
7364860 26 17332245299678730453
81228 2 18335973276611353985

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
4.78
2.93
1.32
7.71
0.23
-0.12
0.11
-0.04
-2.91
0.46
-0.44
0.85
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.662

> <PUBCHEM_SHAPE_VOLUME>
169.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$