56500729
  -OEChem-04252410243D

 57 60  0     1  0  0  0  0  0999 V2000
   -5.8339   -0.7112   -0.1619 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -3.2626    0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    0.2631   -2.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -3.6709    2.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -1.5875   -0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366    0.6403   -0.2213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -2.3209    0.9299 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    0.3269   -0.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4496   -1.1932   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -2.9469   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -1.5092    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127   -3.3409   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -1.9363    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    1.0855   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.3074    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.3187   -1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    2.8022    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    0.0453   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -0.9990   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    0.8316   -1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    3.5128    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    3.4805    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -1.2719    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129   -0.4753   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386    0.5786   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    4.9018    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    4.8692    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    5.5799    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7811   -2.4751    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929   -2.8429    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    0.6913    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -1.5311   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -1.6983    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -2.9974   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -3.6614   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -2.1639    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -0.4899    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -2.7048   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -4.3749   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757   -1.9361    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -1.2518    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    0.6540   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    2.1374   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.0622   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    0.9787    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.0092    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.6116    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.6533   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    2.9981    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    2.9494    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    1.2189   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    5.4551    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582    5.3978   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -2.7133    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    6.6614    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6215   -3.0315   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7477   -2.7759    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  2  0  0  0  0
  4 30  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56500729

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.33
10 0.27
11 0.27
12 0.28
13 0.28
15 0.44
16 0.54
17 -0.14
18 0.09
19 -0.15
2 -0.56
20 -0.15
21 -0.15
22 -0.15
23 0.12
24 0.1
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.29
3 -0.57
30 0.57
4 -0.57
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
54 0.37
55 0.15
6 -0.66
7 -0.55
8 0.3
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
6 1 7 23 24 29 30 rings
6 17 21 22 26 27 28 rings
6 18 19 20 23 24 25 rings
6 2 5 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_CONFORMER_ID>
035E21F900000003

> <PUBCHEM_MMFF94_ENERGY>
87.5388

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17983301421614678657
11456790 92 18340500980818841953
11763715 3 18194429765245724788
12160290 23 17556877822898848660
12342043 65 18041847341393809643
12516196 113 18413102849280005182
12633046 712 18336263531054898279
12788726 201 17979058397605143963
131258 43 18269293313442949854
13583140 156 18267018552248705631
13955234 65 17979925126569664433
140371 6 18194685856627904726
14068700 675 18261112929267356862
14866123 147 17619347606585410839
14955137 171 18412260636010162742
15042514 8 18126566713046075680
15463212 79 17258770426568465484
15878777 1 13086794303482144460
16992752 21 18339936918273932590
21120745 212 18196673825570807028
21796203 349 18196114306848095978
23559900 14 17968653943211782631
244849 19 18118096269218824597
24941158 1 17903659692720556593
2747138 104 18341044139452615250
32027 91 18336824320888494379
3418910 222 18409729527265262696
42626532 9 18260556658151462489
437815 12 18410569574748007103
4409770 3 17977381638585123405
4461854 278 16244084514235908299
57816373 69 18341899627538565503
59755656 520 17402328175534218188
613672 6 18341036429179307518
6371380 46 18262509305166686333
6442390 28 17185600659133132941
6679774 75 17758660528363611696
6703917 75 17327195740952580557
7226269 152 18123740955319838445
77188 2 18412545414001288352
79837 15 17550110255910304488

> <PUBCHEM_SHAPE_MULTIPOLES>
588.68
12.36
7.02
1.58
0.01
10.05
0.26
-21.29
-2.72
-3.83
-3.35
0.36
-0.32
2.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1242.408

> <PUBCHEM_SHAPE_VOLUME>
331.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$