53299913
  -OEChem-04182421173D

 60 64  0     0  0  0  0  0  0999 V2000
   -0.2959   -0.2078    2.1614 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -2.3760    2.0547 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -1.1519    1.3663 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    3.2763    1.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -0.1940   -2.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    2.3114   -0.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    2.0390   -0.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    4.2029    0.8872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    1.0024   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    2.1918    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    1.1034   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -0.1393   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    2.9832    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    2.5625    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.2179    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    2.2868    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    1.1746   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    0.1705   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -0.0524    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -0.1567   -2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -1.0635   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -2.3141   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    1.4013   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119   -0.4345   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -1.2356    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -1.2529   -2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -2.3316   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -0.2980    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -0.8179   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464    0.4071   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254   -2.2904    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -1.5229    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391   -1.3382   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788   -0.0918    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -2.5172    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4334   -1.8992   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729   -0.6527    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7002   -1.5565    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    2.6605   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    3.2304   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    2.4800    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    1.5804   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    0.6742   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -3.1656    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    2.3475   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    4.6516    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    4.7327    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -1.2660   -3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.4409    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -3.1840   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -1.5808   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    0.5837   -2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827   -3.0822    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -1.7011    3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -1.6236   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.5913    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -3.4710    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0774   -2.6032   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786   -0.3896    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   -1.9941    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 42  1  0  0  0  0
  8 13  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 15 22  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  2  0  0  0  0
 20 26  1  0  0  0  0
 20 43  1  0  0  0  0
 21 29  1  0  0  0  0
 21 31  2  0  0  0  0
 22 27  1  0  0  0  0
 22 44  1  0  0  0  0
 23 30  1  0  0  0  0
 23 45  1  0  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 50  1  0  0  0  0
 28 32  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 35  1  0  0  0  0
 31 53  1  0  0  0  0
 32 35  2  0  0  0  0
 32 54  1  0  0  0  0
 33 36  1  0  0  0  0
 33 55  1  0  0  0  0
 34 37  2  0  0  0  0
 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 38  2  0  0  0  0
 36 58  1  0  0  0  0
 37 38  1  0  0  0  0
 37 59  1  0  0  0  0
 38 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299913

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
55
106
80
87
73
64
116
180
16
126
150
57
145
178
27
111
39
48
137
156
173
129
114
155
121
5
172
120
132
149
115
123
9
146
70
163
167
46
128
77
52
102
119
142
12
176
69
100
147
56
40
131
134
66
130
43
151
105
157
89
168
72
117
97
78
152
143
113
166
154
104
124
20
140
3
112
103
86
148
74
175
118
96
21
29
67
42
169
54
31
162
49
161
139
107
10
181
23
17
171
127
34
7
160
28
14
45
153
63
122
62
47
37
135
179
4
79
30
144
133
8
177
138
95
94
22
75
110
90
51
88
26
71
158
60
11
82
159
25
6
18
170
108
76
84
13
68
101
61
32
93
91
41
24
65
98
36
59
109
83
53
19
2
81
136
164
174
50
141
92
33
99
125
35
165
58
38
85
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.34
10 -0.09
11 -0.24
12 0.05
13 -0.07
14 0.72
15 -0.14
16 0.44
17 -0.14
18 0.57
2 -0.34
20 -0.15
22 -0.15
23 -0.15
24 0.09
25 1.16
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.27
4 -0.57
42 0.37
43 0.15
44 0.15
45 0.15
46 0.4
47 0.4
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.03
60 0.15
7 -0.73
8 -0.88
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
1 8 cation
1 8 donor
5 6 9 10 11 13 rings
6 12 15 20 22 26 27 rings
6 17 19 21 23 29 30 rings
6 19 21 28 31 32 35 rings
6 24 33 34 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
21

> <PUBCHEM_CONFORMER_ID>
032D4AC900000001

> <PUBCHEM_MMFF94_ENERGY>
102.0273

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.004

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18131079242711704012
10290309 65 14013638616838042850
11578080 2 17533489037649565429
117089 54 18196095439342016830
11991303 11 17971747771401759405
12107698 1 18411138026786143042
12166972 35 17894353263094439030
12422481 6 17632858607763216293
12788726 201 18412548686834771008
13533116 47 18187082862628978190
13782708 43 17821719525169674179
14787075 74 18260828198335982387
14840074 17 18131354141465672223
14856354 85 18271810155235264503
14955137 171 17632296813161304825
15927050 60 17552634064392242236
16114785 44 16465023679746567601
17349148 13 18260553294395406471
19309040 13 13972530643265733898
19315092 285 17168689835559079802
19319366 153 18261669402662907252
20511986 3 9583219636180588118
20764821 26 18051152301850798490
3383291 50 18409445895529459754
34797466 226 16081366388597782613
392239 28 18336834070030973539
404807 14 16664564737392109842
6669772 16 18118958341689761184
77296 10 16732708267840884631

> <PUBCHEM_SHAPE_MULTIPOLES>
733.52
13.54
3.5
2.19
7.67
2.67
0.21
-6.95
0.75
-0.23
-1.24
-0.85
-0.93
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1647.439

> <PUBCHEM_SHAPE_VOLUME>
388.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$