70446943
  -OEChem-04242402533D

 61 64  0     1  0  0  0  0  0999 V2000
   -6.1693   -1.8717   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -2.6041   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8766   -1.0877    0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    0.7748   -0.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -1.2548    0.7647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7478   -0.0277    0.3186 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    2.8245   -0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    2.9067    0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -0.5938   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -0.1697   -1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.8693    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -1.8220   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    1.0342   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.3394    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373   -2.2668    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103   -0.0205    0.9107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8049    1.3411    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    1.4844   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683    2.0472   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1517    1.3694    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562   -1.1412    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    0.7881   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    1.5665    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664   -0.6125   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    3.4628    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    0.9051    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -1.2474   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555   -0.4874    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -3.3055   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390   -1.4621    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071    0.2426   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    0.0772   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -1.0059   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -1.7370    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -1.1002    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -2.6562   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -1.5980   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    1.9263   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.2328   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    0.0644    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    1.1683    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   -3.1555    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -2.5610    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4602   -0.1773    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560    1.3050    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    1.9002    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824    3.1266   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6862    1.8762   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -0.6002    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4946    1.7594    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519    1.4936   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4034   -0.5480    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -1.1660   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    4.5428    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844    1.4840    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -4.3723   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494   -3.0470   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776   -3.1707    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3196   -1.9333    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544   -2.1812    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436   -0.5797    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 49  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 52  1  0  0  0  0
  7 18  2  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70446943

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
126
107
117
12
174
99
141
116
100
71
74
145
135
33
128
50
79
92
178
125
134
83
81
138
188
97
31
85
102
108
187
156
114
57
101
86
80
146
155
144
175
148
95
150
118
111
170
158
82
182
147
172
153
120
65
52
179
123
137
55
121
181
142
19
96
94
87
11
173
69
9
90
48
28
139
39
64
109
6
66
41
60
166
113
67
106
131
75
183
160
77
104
38
72
29
8
129
171
190
56
119
53
44
24
130
149
157
112
185
59
70
88
168
180
14
177
73
124
133
98
18
105
27
84
159
163
17
76
63
23
21
110
2
161
184
186
10
15
152
47
30
20
122
169
127
78
143
7
165
68
34
62
22
93
46
140
176
151
25
154
54
89
91
103
37
61
13
132
40
45
42
136
5
167
4
32
189
26
162
49
43
58
115
3
16
164
51
35
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
13 0.37
14 0.37
15 0.3
16 0.33
18 0.41
2 -0.36
20 0.27
21 0.57
23 0.31
24 -0.15
25 0.47
26 -0.15
27 0.08
28 0.08
29 0.28
3 -0.36
30 0.28
4 -0.84
49 0.37
5 -0.73
52 0.36
53 0.15
54 0.15
55 0.15
6 -0.9
7 -0.62
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 cation
1 6 donor
3 4 7 18 cation
3 7 8 25 cation
5 6 16 17 19 20 rings
6 22 23 24 26 27 28 rings
6 4 9 10 11 13 14 rings
6 7 8 18 22 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0432EF5F00000001

> <PUBCHEM_MMFF94_ENERGY>
100.8575

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.076

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18409730621928268893
10190108 129 17095526145904085449
10580692 12 18410292540756437291
10674148 151 18113336410488830032
10864689 126 18336840697156078710
10906281 52 17315082296995137772
11456790 92 18187080633657100922
12107183 9 18413389817619834851
12128747 34 18335986385363029925
13785724 45 18056491547263533582
14117953 113 18272093769174208262
14294032 229 14997663418794660343
14347424 109 18411696621421732424
14856354 85 14345800457482792611
15064986 96 17416687952075593334
15142383 8 18411699872379347652
15183329 4 18412830179265306683
15361156 5 17896046596874439327
15840311 113 18187085096508156477
20511986 3 17703503397783717866
21315763 28 18410855508127461979
21315764 268 18409729599836809461
21774942 28 17345203208075274497
21781051 124 14851605479418739440
21814621 53 18261678189696711849
21859007 373 18042119878611896373
23569943 247 17749937878280099067
2838139 119 18341894100526863701
4073 2 18042410290587433139
4144715 1 18189345735216402163
439807 62 17530961350785577378
6086070 43 16773511191697475393
6299153 45 18412831261660531337
6371380 46 18259706700659998219
77296 10 18411144649530917649
99344 41 18342175540579281635
9995097 60 18410575093632834815

> <PUBCHEM_SHAPE_MULTIPOLES>
574.87
22
3.3
1.03
25.34
0.67
0.17
-0.57
-5.46
-2.78
0.1
0.1
-0.14
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1222.343

> <PUBCHEM_SHAPE_VOLUME>
318.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$