68867275
  -OEChem-04262408343D

 56 60  0     0  0  0  0  0  0999 V2000
   -1.9422   -2.8406   -0.7160 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -0.9709   -0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    1.1786   -2.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817    1.7637   -0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -0.0649   -0.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.6417    0.9065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656   -0.0444    2.9106 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -1.7716   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -2.7163   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    1.1208   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.7030   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -2.3009   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -0.0457    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -0.6563    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.3905   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    0.2469    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.6837    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -4.0640   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    0.2718   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -3.2332   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    0.8782   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593    0.8537    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    1.1695    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -0.9578    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -4.9961   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -4.5809   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    2.7309   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479    3.2244    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -0.6341    3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    3.9050   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.3985    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    4.7387    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    0.8450   -3.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132    3.1896   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    0.9981   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    1.1615   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -0.3580   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -2.3330    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -4.4074   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    0.0261   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179    1.0886    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.4197    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.0454   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -5.3065   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    2.0976   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949    2.9700    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.8434    4.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    4.1709   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346    5.0476    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    5.6530    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969    1.1537   -4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -0.2365   -3.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889    1.4036   -3.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8437    3.5114   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1806    3.5980   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868    3.5696    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  1  0  0  0  0
  3 33  1  0  0  0  0
  4 23  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 27  2  0  0  0  0
 15 28  1  0  0  0  0
 16 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 25  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 26  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 24 29  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  1  0  0  0  0
 27 45  1  0  0  0  0
 28 31  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68867275

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
102
114
157
187
68
108
89
93
137
39
124
88
186
140
17
53
95
82
55
41
142
153
101
177
46
178
76
132
29
125
10
139
64
58
121
81
80
189
192
174
175
136
155
127
172
50
122
145
171
135
40
33
149
105
183
191
185
84
116
167
143
66
7
18
120
119
44
160
83
65
67
72
16
57
56
130
182
156
158
38
91
163
190
151
79
85
78
100
115
111
47
59
110
60
28
146
98
63
104
19
118
92
184
103
12
129
147
166
148
117
52
61
86
181
22
168
73
176
164
45
161
165
112
133
106
180
77
62
31
69
96
152
159
188
70
109
170
87
3
107
15
11
134
128
30
99
94
26
43
75
131
13
49
54
173
35
113
138
74
169
37
97
144
123
126
27
20
162
32
154
71
9
141
14
6
90
42
24
51
36
34
1
150
25
179
23
21
48
8
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.19
10 0.4
11 -0.3
12 0.08
14 0.08
15 -0.14
16 0.31
17 0.14
18 -0.15
19 -0.15
2 -0.17
20 0.19
21 0.08
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.16
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 0.28
34 0.28
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.31
50 0.15
6 -0.71
7 -0.62
8 -0.05
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
5 5 6 8 11 17 rings
6 13 16 19 21 22 23 rings
6 15 27 28 30 31 32 rings
6 7 13 14 16 24 29 rings
6 9 12 18 20 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1

> <PUBCHEM_CONFORMER_ID>
041AD4CB00000002

> <PUBCHEM_MMFF94_ENERGY>
122.0953

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18341896286216733569
11582403 64 17677588930988170135
11725454 13 17749942280795311799
12128747 34 16589139412690273114
12788726 201 17840862194345045494
13583140 156 17967820457041439066
1361 2 18410288142583611765
14117953 113 18268429040994013286
14289585 56 17552933823218877182
14790565 3 18340772662373740303
150020 26 17968673682538836812
15082195 135 18123163759698420429
20567600 299 18338231540541042204
20764821 26 18263635324684247860
22122407 14 18269005193714709425
3493558 16 17981054011764335577
5252454 2 18047494475757713700
653340 110 17619625122219738996

> <PUBCHEM_SHAPE_MULTIPOLES>
659.88
10.51
6.8
2.19
5.01
1.5
0.46
-12.41
-0.78
-6.24
-1.8
2.63
-0.3
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1472.635

> <PUBCHEM_SHAPE_VOLUME>
352.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$