42617122
  -OEChem-04252422513D

 65 69  0     1  0  0  0  0  0999 V2000
   -2.0689   -2.6498    0.2545 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -0.7076   -2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -3.8377   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -1.8386    1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -2.6199   -1.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -0.6435   -0.7239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.6499   -1.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    2.1537    1.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -1.4914   -0.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    2.5846    1.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.4328   -0.8007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5964    0.7924   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -0.7823   -1.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6744    1.2331   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    0.5774   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -0.6178   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.5580   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697    0.9795   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    2.6658   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884    1.5678    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769    1.9568    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    3.2928    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    1.5344    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    0.3040   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -3.1330    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711    1.5140    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    3.1969   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    4.4289    1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2525    0.2421   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    0.8385   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    4.3329   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    4.9378    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890   -2.3358   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -2.3655    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -4.2816    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -2.7465    2.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -4.6628    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -3.8950    1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -0.3041    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    1.6342   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    0.6033   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -1.3992   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.4159   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    1.0301   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -0.5134    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -1.9858   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    2.3489    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    2.6563    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    0.8683    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -1.3406    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250   -0.1684   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    2.8085    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315    1.9779    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    2.7408   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    4.9005    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8731   -0.2782   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    0.7781    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    4.7464   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    5.8191    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -2.7576    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -1.4702    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -4.8890   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -2.1483    3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -5.5554    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -4.1901    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  2  0  0  0  0
  5 33  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 45  1  0  0  0  0
  7 11  1  0  0  0  0
  7 46  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 48  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 50  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 19 27  2  0  0  0  0
 20 26  2  0  0  0  0
 21 47  1  0  0  0  0
 22 28  2  0  0  0  0
 23 49  1  0  0  0  0
 24 29  1  0  0  0  0
 24 51  1  0  0  0  0
 25 34  2  0  0  0  0
 25 35  1  0  0  0  0
 26 30  1  0  0  0  0
 26 53  1  0  0  0  0
 27 31  1  0  0  0  0
 27 54  1  0  0  0  0
 28 32  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  2  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 36  1  0  0  0  0
 34 61  1  0  0  0  0
 35 37  2  0  0  0  0
 35 62  1  0  0  0  0
 36 38  2  0  0  0  0
 36 63  1  0  0  0  0
 37 38  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42617122

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
153
12
38
199
109
78
85
4
110
29
58
97
162
160
118
34
183
83
102
189
166
179
75
130
159
48
173
61
107
143
6
77
139
115
65
124
114
191
154
178
22
51
128
68
145
119
90
188
91
169
170
167
146
99
66
201
3
37
190
155
123
116
164
74
144
106
141
161
26
134
69
104
126
79
196
157
184
94
1
89
185
175
93
197
8
43
186
177
64
82
76
25
86
103
57
87
127
172
148
5
36
98
63
149
193
138
32
171
165
84
195
113
96
39
73
60
125
27
10
20
182
152
181
120
200
168
105
16
132
163
7
140
18
111
150
21
174
131
59
108
53
92
42
15
52
81
2
137
176
55
50
151
95
136
135
187
11
142
202
192
44
40
133
121
23
122
198
13
56
158
156
88
45
180
80
30
112
46
117
14
100
101
70
28
47
49
67
54
35
33
129
71
62
19
24
41
194
17
31
147
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 1.45
10 0.03
11 0.42
12 0.18
13 0.6
14 -0.18
15 0.18
16 0.57
17 -0.18
2 -0.57
20 -0.15
21 -0.3
22 -0.15
23 -0.3
24 -0.15
25 -0.01
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 0.57
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.65
45 0.37
46 0.42
47 0.15
48 0.27
49 0.15
5 -0.57
50 0.37
51 0.15
52 0.27
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.06
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.91
8 0.03
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 cation
1 8 donor
1 9 donor
5 10 17 19 22 23 rings
5 8 14 18 20 21 rings
6 18 20 24 26 29 30 rings
6 19 22 27 28 31 32 rings
6 25 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
028A492200000009

> <PUBCHEM_MMFF94_ENERGY>
52.4047

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.435

> <PUBCHEM_SHAPE_FINGERPRINT>
11115154 58 16463268296326227421
11421498 54 17975984159316133074
12788726 201 17978801112776145302
14020679 6 18337110176261978196
14295345 954 18273494594000201686
14705955 166 17543619186020578984
14955137 171 17903350403489053275
16993438 75 17548690133532155288
20764821 26 18335988665589958480
23559900 14 18341614840703245078
3493558 16 17703519787299674697
6086070 43 18200889460361923646
6669772 16 18410004468272331225

> <PUBCHEM_SHAPE_MULTIPOLES>
737.49
11.66
7.09
1.92
14.09
0.74
-0.05
-5.66
-1.31
-6.86
3.76
-0.79
0.68
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1597.036

> <PUBCHEM_SHAPE_VOLUME>
404.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$