60218367
  -OEChem-04252410543D

 70 74  0     1  0  0  0  0  0999 V2000
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   -5.4059    2.5314   -1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -1.7860   -0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -2.9050   -0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    3.1307   -0.7486 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8433    2.4177   -0.6366 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2427   -0.6427   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    2.8185    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -3.4966   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4489    0.7341    2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7082    1.8090    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0360    1.1099   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813    2.7341   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -0.3732    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -0.8439    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -2.7231   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4810   -1.1247   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    0.1658   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -1.5200    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -0.2688    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    1.5395    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    0.8230   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    0.9529   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -5.4561    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -1.0637   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267   -3.0320   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -6.6044    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    4.9433   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3406   -0.9232   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951    2.1283    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -0.1134    3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    1.7017    4.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5464    3.7885    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 29  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 54  1  0  0  0  0
  7 36  2  0  0  0  0
  7 37  1  0  0  0  0
  8 10  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 50  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 22  1  0  0  0  0
 18 27  2  0  0  0  0
 19 24  1  0  0  0  0
 19 53  1  0  0  0  0
 20 31  2  0  0  0  0
 20 32  1  0  0  0  0
 22 26  1  0  0  0  0
 22 30  2  0  0  0  0
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 24 28  2  0  0  0  0
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 26 58  1  0  0  0  0
 27 33  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 35  1  0  0  0  0
 30 34  1  0  0  0  0
 30 61  1  0  0  0  0
 31 36  1  0  0  0  0
 31 62  1  0  0  0  0
 32 37  2  0  0  0  0
 32 63  1  0  0  0  0
 33 34  2  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60218367

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
79
54
158
77
96
204
104
85
25
44
176
177
53
64
189
17
68
157
107
175
207
58
82
111
172
197
88
52
72
131
178
170
205
40
198
155
226
123
145
187
191
112
119
151
49
95
5
115
147
224
109
65
33
223
194
139
62
141
125
102
31
225
129
196
56
220
138
193
228
211
28
192
140
103
117
217
69
229
29
183
135
219
128
213
71
110
105
116
38
142
118
121
165
227
113
108
179
7
159
132
86
163
231
181
126
84
94
188
190
167
195
221
106
91
75
214
83
70
215
162
66
21
186
210
45
146
143
48
182
171
201
15
55
208
98
14
166
97
134
156
80
59
206
203
149
36
114
76
61
18
136
160
120
154
152
216
122
30
199
153
150
230
11
200
67
130
78
174
173
4
19
27
8
46
13
168
24
37
87
9
47
57
164
3
161
39
202
51
180
73
60
26
185
90
124
144
20
6
42
148
34
74
212
100
222
93
12
137
32
92
184
101
218
169
23
81
133
99
10
43
63
2
22
50
35
41
127
209
89

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.57
10 0.37
11 0.37
12 0.27
13 0.1
14 0.14
15 0.44
16 0.12
17 0.06
18 -0.14
19 -0.15
2 -0.57
20 -0.14
21 0.57
22 0.03
23 -0.15
24 -0.15
25 -0.04
26 -0.18
27 -0.15
28 -0.15
29 0.57
3 -0.81
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.06
36 0.16
37 0.16
4 -0.84
5 -0.47
53 0.15
54 0.37
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.55
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 -0.62
70 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 6 donor
1 7 acceptor
6 13 16 19 23 24 28 rings
6 18 22 27 30 33 34 rings
6 3 4 8 9 10 11 rings
6 5 15 18 22 25 26 rings
6 7 20 31 32 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0396DBFF00000001

> <PUBCHEM_MMFF94_ENERGY>
122.2408

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.848

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18411421756910860470
10816530 145 18124049076258297402
11434127 23 17988652861277764836
12539747 363 17683817879361672587
13347071 3 18266741475397750828
13560911 43 18046060725627188754
13761468 95 18272662246333794514
13947920 24 18342739637025181682
14512766 119 18410300229297004844
15001296 14 18193833976083537248
150020 26 16830931214699193906
15328684 2 18115572864975496768
15400415 2 18192706748705187892
15419008 47 17984143935780177498
15781502 461 17702960244189340846
16067689 391 16700359429656702206
16992787 43 18270116796034112917
21133410 221 17627759201751488320
21772528 278 17771378325262459864
21927370 108 17975713979745631059
22956985 138 16825031248316718402
23522609 53 17340396031738942085
3418910 222 17685228553195677460
4173938 77 16833212138960711800
48014 12 18263657302448561620
50150288 127 16342036281453970443
550186 7 18201725089347155390
6523845 18 17834997120186284071
6677587 24 17174580924313628637

> <PUBCHEM_SHAPE_MULTIPOLES>
724.8
15.02
8.19
2.18
41.72
5.33
-1.63
-13.48
7.19
-11.51
1.49
-2.33
-2.37
2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1560.963

> <PUBCHEM_SHAPE_VOLUME>
394.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$