56673916
  -OEChem-05082423443D

 79 83  0     1  0  0  0  0  0999 V2000
    2.8352   -0.7868   -2.0479 S   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9984   -0.9805    3.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    1.9091    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -1.9427   -2.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258   -0.4414    0.6155 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4261   -2.0342    2.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.9928    0.5418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -0.6425   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    0.0781   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -2.1415   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -0.1732   -3.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492   -2.3897   -2.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835   -1.6649   -3.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1303   -0.7524    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    0.9339    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -1.0480    2.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -2.2232    2.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -1.4172    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -1.2796    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -0.0972    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -1.0020   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.2449    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    2.2497    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -2.1784    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105    0.9343    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    2.7844    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -2.0363   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -0.3721   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.2301   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    3.5362    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    2.5200   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.6989    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -2.4211   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    4.0237    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    3.7592   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    3.0073   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    3.8319    2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -1.8909    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   -2.7504   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    4.2796   -2.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734   -0.2046   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    1.1670   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.2594   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -2.6102   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393   -2.6659   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.3004   -3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    0.2968   -3.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883   -2.0506   -2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439   -3.4653   -2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -1.8083   -4.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -2.1067   -3.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8560    0.0660    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218   -1.6368    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    1.1099    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    1.6804    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    1.1461    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -0.1577    3.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -1.2728    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -2.3712    3.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378   -3.1430    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -2.3182    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    3.0189    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    2.0870    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    0.4257    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -3.0142    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -2.7436   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.9876   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -0.0343    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598   -3.1100   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    4.6098    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    2.8050   -2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    2.9185    2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    4.2791    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    4.5474    2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -2.1466    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851   -3.6777   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    4.2877   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    5.2984   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    3.6505   -2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  1 29  1  0  0  0  0
  2 18  2  0  0  0  0
  3 25  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 61  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 13  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 16  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 64  1  0  0  0  0
 23 26  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  2  0  0  0  0
 24 65  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 37  1  0  0  0  0
 31 36  2  0  0  0  0
 31 67  1  0  0  0  0
 32 38  1  0  0  0  0
 32 68  1  0  0  0  0
 33 39  1  0  0  0  0
 33 69  1  0  0  0  0
 34 35  2  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 39  2  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56673916

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
222
195
53
217
203
66
154
27
142
94
164
124
138
218
132
23
180
56
121
58
139
78
47
57
159
26
153
16
43
73
30
19
22
54
35
38
49
191
120
84
59
28
21
114
17
140
1
171
137
77
118
86
199
136
135
96
174
65
169
210
34
145
111
216
107
168
172
13
215
152
6
130
129
44
116
166
212
41
148
82
190
113
63
51
155
89
71
33
39
117
37
32
183
201
29
165
48
144
196
102
156
100
45
14
75
108
163
67
80
200
209
179
87
126
76
186
97
173
161
103
221
189
31
181
4
40
122
123
52
64
188
207
72
175
192
202
198
2
131
170
98
141
185
151
46
42
79
93
12
91
68
208
10
50
158
157
133
143
15
147
146
110
25
7
219
105
177
99
178
149
83
60
167
11
187
134
220
20
5
211
95
62
127
88
109
214
92
206
9
104
197
24
160
18
101
90
205
85
74
8
70
128
162
112
106
125
36
204
115
81
182
184
193
150
119
194
61
213
176
69
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 0.37
14 0.27
15 0.27
17 0.3
18 0.54
19 0.09
2 -0.57
20 0.12
21 0.06
22 -0.15
23 0.44
24 -0.15
25 0.54
26 -0.14
27 -0.15
28 0.09
29 0.06
3 -0.57
30 -0.14
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.14
36 -0.15
37 0.14
38 -0.15
39 -0.15
4 -0.5
40 0.14
5 -0.81
6 -0.73
61 0.37
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.48
70 0.15
71 0.15
75 0.15
76 0.15
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
6 19 20 21 22 24 27 rings
6 26 30 31 34 35 36 rings
6 28 29 32 33 38 39 rings
6 8 9 10 11 12 13 rings
7 1 7 20 21 25 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0360C67C00000003

> <PUBCHEM_MMFF94_ENERGY>
125.7134

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17825919608222290117
10974685 15 17751338613487227052
11135926 11 18046918353145253516
11828532 37 17896610659968513675
1200032 147 14997675474973133261
12156800 1 17975098030011029336
12422481 6 17988933214924723054
12786520 15 17986138312438848949
14040221 97 17098913947087358388
14114206 34 18040992896120100229
14279260 333 18117843187923202442
14347329 18 16226311665087507687
15361156 5 18338525153200865596
16067689 391 18191577545688724470
16993438 75 18196647389582675149
17349148 13 17632307791056100186
19315092 285 16914239970228418437
19319366 153 17249204701403107605
20764821 26 18117866440870218399
21304303 282 17752202782154248705
23536364 44 17967530147305956723
24893992 56 17895208697265499825
3493558 16 17479432982551133223
469060 322 18060134302358029006
5080951 261 18053945056815783632
6086070 43 18042952358542054979
66674814 147 18059285560590983143

> <PUBCHEM_SHAPE_MULTIPOLES>
794.48
12.64
4.99
3.47
6.6
6.47
0.15
-11.72
-3.06
-0.92
-0.75
-5.48
-1.6
1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1695.116

> <PUBCHEM_SHAPE_VOLUME>
441.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$