25975583
  -OEChem-05042404583D

 53 55  0     0  0  0  0  0  0999 V2000
    3.4039   -0.7742    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.9866    0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450    2.5848    1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    2.9848    0.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559   -0.2581   -2.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412    1.3172   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112    0.9550   -0.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    1.2136    0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    1.5676    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    0.2411    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -2.0353   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -2.7731   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684    2.5928   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290   -0.0603   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    1.9110    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    0.8452   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143    2.2913   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.9648   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    1.6525    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    0.6918   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    0.2054   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025    1.8196    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    0.3466   -1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -3.0149    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253    1.1731   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -3.4607   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -2.5983    1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -3.4898   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -2.6276    1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -3.0734    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143    1.7942    2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -2.6117    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190   -1.9251   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -3.7408   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -2.1538   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524    3.6322   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -1.0745   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275    3.0893   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940    0.7314   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    2.1376    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.0885   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -0.3967   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    0.0698   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    1.7707    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -3.8202   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -2.2483    2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002   -3.8411   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -2.3012    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -3.0951    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684   -0.0232   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615    2.4385    3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    1.3691    3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    0.9946    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  2  0  0  0  0
  5 23  1  0  0  0  0
  5 50  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 43  1  0  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  3  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25975583

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
162
160
44
14
83
45
89
86
79
65
167
107
73
28
94
47
34
97
72
70
139
71
138
146
114
93
43
18
113
91
41
52
101
9
95
39
23
140
78
108
61
142
4
120
36
13
75
144
125
147
49
19
37
42
136
166
150
15
64
117
84
62
16
126
92
21
135
129
48
80
106
12
25
133
149
141
55
77
35
111
122
130
10
33
2
76
109
152
54
26
105
56
148
88
29
157
7
53
60
82
132
143
68
40
127
81
69
163
98
8
87
3
155
123
11
116
22
63
27
74
96
5
66
158
104
20
164
59
6
57
145
165
103
161
159
17
85
100
151
131
118
134
153
51
90
30
38
124
32
156
24
31
121
46
67
50
110
154
58
128
112
99
102
119
137
115

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.36
10 0.08
11 0.28
12 0.28
13 -0.15
14 -0.15
15 0.54
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.05
21 -0.15
22 0.09
23 0.09
24 0.08
25 0.54
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.28
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.37
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.53
50 0.45
6 -0.57
7 -0.41
8 -0.52
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
6 16 19 21 22 23 25 rings
6 24 26 27 28 29 30 rings
6 9 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
32

> <PUBCHEM_CONFORMER_ID>
018C5B1F00000001

> <PUBCHEM_MMFF94_ENERGY>
102.5371

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.355

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18335978650412383626
11135609 187 18337379492307626029
12522641 33 18040986329779450669
12633257 1 18261660507500833186
12788726 201 17560527183574587552
13135754 10 17605569961543435555
13402501 40 18263643021175672222
144659 39 17749115504012010136
14790565 3 18267869389027108677
15968369 153 17842538915122310719
16112460 7 18410575050704241600
21236236 1 18263081179502985870
23559900 14 18267574891783838328
338550 245 18115876367984509814
3680242 22 18262791849226523506
4073 2 18267581489565696544
469060 322 16226037951016915863
5081480 168 17271485394128293830
5171179 24 17697871827959223928
59755656 520 18409728487054761677
6669772 16 17894627020126085066

> <PUBCHEM_SHAPE_MULTIPOLES>
592.79
13.95
4.76
1.59
7.22
4.03
-0.27
-12.03
1.83
-0.25
-1.23
-3.2
-0.09
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1269.098

> <PUBCHEM_SHAPE_VOLUME>
326.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$