68826630
  -OEChem-04192422483D

 47 50  0     0  0  0  0  0  0999 V2000
   -1.9556    0.3232   -2.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    0.4381   -2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -1.4988   -0.9563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.0064   -0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    3.8822   -0.5413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -2.2322   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -3.7421   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473   -1.7622    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -4.1840    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -2.2072    1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -3.7144    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -0.3078   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    0.5650   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    0.2603   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979    1.4388    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885    0.5106    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    1.4053    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    2.2141    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -0.9459   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.0451    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457   -1.3815   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405   -0.8615    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    2.0766    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    3.1225   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    2.8408    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    3.7212    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -2.0148   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -4.0471   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -4.2698   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -2.1742    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -0.6704    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -5.2771    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -3.7957    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.6849    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -1.9190    2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -4.2328    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346   -3.9883    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -1.8636   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    1.9707    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -1.3038   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    0.4243    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -2.1113   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -1.2291    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    1.3759    2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    3.2866   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    2.7489    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    4.3397    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 38  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68826630

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
12 0.63
13 -0.24
14 0.65
15 -0.05
16 -0.2
17 -0.15
18 0.05
19 -0.18
2 -0.57
20 -0.11
21 -0.15
22 -0.15
23 -0.15
24 0.16
25 -0.15
26 0.16
3 -0.73
38 0.37
39 0.15
4 0.33
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.62
6 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 5 acceptor
5 4 13 15 16 17 rings
6 4 16 19 20 21 22 rings
6 5 18 23 24 25 26 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
041A360600000001

> <PUBCHEM_MMFF94_ENERGY>
52.8126

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.775

> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 17322708573679011109
12156800 1 15944639793774701674
12788726 201 18409453604319840634
13965767 371 16842782674509572211
14787075 74 16900489047645108079
14955137 171 17259613172261213800
17921350 177 16894901729496016203
20567600 347 17977113353568575297
21049683 118 17482792755041277001
22956985 138 17106236291096488355
23558518 356 18269816710367730632
238918 7 18054254071545043083
3298306 158 17472981696932809424
3383291 50 16909188422705472958
35225 105 18268423542940112915
3759504 43 18195253204828446188
3797600 57 15612454675266172643
392239 28 15960348237307308787
404807 78 17749930217371206477
4058900 60 17475815156005212312
484985 159 18335411323391526082
7097593 13 17766004182929942435
81228 2 18270379651298583452
9981440 41 16193613327486176648

> <PUBCHEM_SHAPE_MULTIPOLES>
508.39
6.08
5.48
2.1
6.94
1.14
-0.62
-4.23
1.98
-6.83
1.55
-0.39
-0.18
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1111.564

> <PUBCHEM_SHAPE_VOLUME>
273.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$