125672
  -OEChem-09262619493D

 54 54  0     1  0  0  0  0  0999 V2000
   -0.6264   -0.0344   -1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -0.0666    1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    0.8224    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.0939    1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794    1.5433   -0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.2807   -0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    0.5247   -2.5276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4960   -2.3803    1.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.7410   -0.2580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0777    3.0225    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    3.0410    1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367    2.4434    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    0.7130   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    0.5527    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    0.7597   -1.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3046   -0.3008   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.7999    0.4799 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2755   -2.0986   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -0.2741   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543   -1.3404    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.3202    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -2.0052   -1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -0.4001    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827   -1.3300    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    1.8236   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    3.0630    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    3.8902   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    2.4042    2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    4.0441    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    1.9114    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    3.2243    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    1.7498   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.1472    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -1.2997   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -0.9450    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.8613   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -2.2756   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778    0.7166    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -0.4249   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -0.3914   -2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    1.2131   -3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -1.1867    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -2.3274    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245   -3.3148    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -3.3710    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -4.2410   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -2.9324   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -1.8385   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -1.1890   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584   -1.4864   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525   -0.3598    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    1.0494    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5137   -2.3948    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1801   -3.2897    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 23  1  0  0  0  0
  3 52  1  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 36  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 24  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125672

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
117
89
113
57
116
59
107
143
39
136
58
138
81
121
43
71
3
22
30
61
123
122
118
120
97
37
56
119
28
130
11
75
84
63
60
25
18
140
95
49
91
33
105
135
67
24
74
99
93
126
29
47
13
4
85
147
124
70
41
127
72
35
31
14
111
66
69
137
128
114
103
78
100
82
94
110
90
23
132
109
34
62
86
2
115
96
15
133
141
46
139
108
51
73
125
52
45
54
8
79
48
80
102
98
55
53
26
129
101
12
92
131
83
64
7
146
42
68
104
65
76
50
145
87
134
40
6
32
106
38
112
27
77
20
17
44
10
88
36
21
142
144
19
5
16
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
12 0.3
13 0.57
14 0.57
15 0.33
17 0.36
2 -0.57
23 0.66
24 0.27
3 -0.65
36 0.37
4 -0.57
40 0.36
41 0.36
5 -0.66
52 0.5
53 0.36
54 0.36
6 -0.73
7 -0.99
8 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 18 21 22 hydrophobe
3 3 4 23 anion
5 5 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0001EAE800000001

> <PUBCHEM_MMFF94_ENERGY>
36.2997

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.957

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 18040707031660010135
12422481 6 16915950565222959879
12553582 1 18059839671954668852
12596602 18 16414910967308641051
12633257 1 18058735831369227447
13103583 49 17060329756269555471
13402501 40 18260830410397621131
13533116 47 18268435797309996299
13544653 18 18271513205037393580
13673619 4 18186522124958163301
13685833 64 18334297595716873147
13911852 28 18341610378860465583
14251751 18 17967248693814924591
14251764 30 18335704910349896283
15003188 100 8790884086209352891
15475509 35 18337394958600559131
15475509 84 17775294854780350921
15537594 2 17988634199322850486
15927050 60 17551507078576221412
17492 89 18124874560915091262
1813 80 18202849833311650636
21049683 271 18189058749470512580
21521239 73 14346064309475569104
21623969 137 18411980256244785967
23559900 14 18040704910205155381
2838139 119 10447930547149509403
312423 11 18198062465980600958
314194 84 18270950314965341159
33382 64 18261112993232651185
3421961 26 18341048613974879849
3737641 26 18059295340431755390
4325135 7 17749392607028440140
46194498 28 17821727277347987821
465052 167 18340211877236414303
5104073 3 17914885440869802866
6009941 240 18263638477385252629
8863177 126 18189336947713619811

> <PUBCHEM_SHAPE_MULTIPOLES>
450.51
14.6
3.35
1.61
16.67
0.6
0.76
-15
-5.57
-1.21
-1.19
1.13
-0.16
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.533

> <PUBCHEM_SHAPE_VOLUME>
267.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$