60551529
  -OEChem-04252407233D

 67 70  0     1  0  0  0  0  0999 V2000
    3.2958   -3.0389   -0.9461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -2.9132    2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    2.4015    2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    3.2218    0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    0.7770    0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -2.5674   -0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -2.1969    0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259    1.5143    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960    1.6933    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202    1.5356   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    0.6828    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679    0.5298   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.1587    0.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2084    2.5877    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -1.5945   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283    0.2494   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.3014   -2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.1746   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -3.1537    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    0.0727   -3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    1.5489   -1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.9978   -3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -4.1444    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -3.5138    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -4.1370   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -1.8405    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.5337    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    0.3170    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -0.1219   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    1.5795    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    1.1408   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    1.9914    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    1.9046    3.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    4.2956   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6090    0.5361    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808    1.5744    2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847    2.7111    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320    2.5420   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380    1.3044   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -0.3133    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    0.9003    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    0.6335   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -0.4584   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.1161    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850    3.5907    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7258    2.5512    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9550    2.4397   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -1.8586    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -1.8035   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -2.8405   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.0117   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    1.6139    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -0.3535   -4.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    2.2720   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    1.2898   -3.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -4.9329    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -4.6121    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -5.1509   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -0.0482    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.7223   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438    1.4582   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    1.7237    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    1.0253    3.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    2.6881    3.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    5.2097   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    4.4376    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.1052   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 32  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 50  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  2  0  0  0  0
 18 52  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  2  0  0  0  0
 25 58  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  2  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60551529

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.08
11 0.27
12 0.27
13 0.41
15 0.3
16 -0.14
17 -0.15
18 -0.15
19 0.57
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.24
24 0.05
25 -0.11
26 0.33
27 0.05
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 -0.15
32 0.08
33 0.28
34 0.28
4 -0.36
5 -0.81
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
039BF16900000001

> <PUBCHEM_MMFF94_ENERGY>
94.5105

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18261684683914025102
10816530 23 18191873533428156192
11112241 14 18409729573702450097
11513181 2 18125449858978786262
12422481 6 17530963600641168924
12522641 24 18197502831815772545
12633257 1 18335686227183857138
13533116 47 18269837515352348717
13583140 156 18059571429740496517
13726171 33 17679043701231396460
13965767 371 17968088742326329942
14279260 333 17988381303944594598
14840074 17 17313668264595329732
15297060 5 18043839609133888390
15420108 30 17679601191812035844
15840311 113 18267026047388863821
19319366 153 18201997729486265456
1979834 28 17968385554414840829
21033648 29 18115300082348174821
394071 54 18114465582881833125
469060 322 16084437440875849094
57527293 21 17458899461822414624
653340 110 18048884283845022946
7064713 232 18188212134021624174

> <PUBCHEM_SHAPE_MULTIPOLES>
671
11.87
5.2
2.57
17.04
3.15
-0.65
-12.31
2.65
-5.44
1.78
-0.21
-1.04
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1414.401

> <PUBCHEM_SHAPE_VOLUME>
380.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$