5494436
  -OEChem-06042102463D

 50 49  0     0  0  0  0  0  0999 V2000
  -10.4600    0.1588    0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3016    1.5685   -0.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -0.6938    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -0.2796   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340    0.0355   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -0.9815    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499   -0.3280    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -0.6276   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8087    0.3510   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.3879    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193   -0.0805    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -1.0575   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3207    0.6638    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.5530   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -0.2437   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    0.2608   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9360    0.5704   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0419    1.0750   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1612    1.3752    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    0.1743    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -1.7731    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -0.5282    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    0.8056   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.4974   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -0.1647   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    1.1167   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.7233    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -2.0668    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -0.0900    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861   -1.4150    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.4525   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.8420   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720    0.1550   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    1.4376    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -1.1588    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -2.4671    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2737   -1.1513    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0621    0.0965    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -1.2632   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -0.3581    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110   -0.4329   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2589    0.6143    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236    0.4289    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    0.3775   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709    2.2045    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2283    1.7408    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9113    1.2666   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911   -0.6704    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6540   -0.1571    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.4349    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  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 14  2  0  0  0  0
 12 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5494436

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
46
43
73
21
44
115
7
40
109
90
34
91
104
71
45
35
123
77
11
23
105
78
17
31
62
5
27
37
120
52
49
94
63
25
137
47
101
64
41
39
113
42
85
125
36
4
12
50
20
68
15
32
66
72
136
81
58
3
79
14
131
84
65
57
56
29
128
116
48
96
135
112
130
6
97
61
28
82
89
92
117
119
118
100
67
53
13
127
93
121
51
106
74
83
70
10
107
95
124
76
33
22
111
24
88
133
122
59
9
98
38
55
60
108
30
18
132
102
134
86
75
19
103
16
129
8
69
2
99
87
80
26
114
110
126

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 0.14
11 0.06
12 -0.29
13 0.66
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.29
19 0.14
2 -0.57
39 0.15
40 0.15
41 0.15
42 0.5
43 0.15
44 0.15
47 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0053D6A400000001

> <PUBCHEM_MMFF94_ENERGY>
9.4257

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
11211813 74 15985097544933228394
11315181 36 18202289096400276499
11638347 137 14779263112322533504
12539745 222 11746926582496489791
14251764 46 17894351081309035415
14344974 52 17632572790727608455
14428016 248 17489877025161184281
15510794 2 18408330977595627191
155225 1 18343303687054732744
15690457 1 11674878913858151192
1754911 235 17060336331737995197
20812841 46 16515687771658836700
21095086 128 11743840248639490997
21150785 3 16630529526694414199
21267235 1 9943807776701573103
21362267 2 17917132979781493024
21362267 20 12468649356432568753
21362267 313 17895470315769396424
232437 2 10015864280218273309
246663 6 9583520914992836278
335352 9 13830129494716665079
33684 2 18259705596747660806
59521099 67 11455883673044962874
59682541 35 18113341924773163425
636775 8 14261344779167813229
67123 10 18272654550015748111
8209 1 16200152076229204439

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
43.51
1.19
1.04
26.32
0.08
-0.21
22.05
-5.47
-0.79
0.02
-2.07
0.15
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.808

> <PUBCHEM_SHAPE_VOLUME>
248.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
