60167852
  -OEChem-05102418563D

 58 61  0     1  0  0  0  0  0999 V2000
    4.3426    0.8069    0.3760 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2859   -0.7682    0.9192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -0.3409    0.6740 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250    0.7794   -0.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -2.1395    0.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    0.7750    1.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6237    2.2191    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    0.0507    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    2.0673    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    0.6162    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587    0.3780   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750   -0.8357   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -1.2299    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    1.1417    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -2.5712    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148   -1.2428   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -0.8561    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989   -0.4066   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.0637    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038    0.5551   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7174    0.7471   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -2.9733    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -3.5476    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   -0.0291   -3.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477    1.8527   -2.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    0.2664    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    1.6331   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821    1.8358    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939    1.1525    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    0.3971    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    2.8177    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661    2.7081    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    0.0799   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -0.9925    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.9253    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607    2.0012    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    0.9777   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    1.2271    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.4063    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -1.4876   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    2.0967    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291   -2.1840   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.1622   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876   -0.6781   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -4.0060   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -3.2113   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -3.6854    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -4.5293   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7277    0.6585   -3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757   -0.9669   -2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -0.2424   -4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    2.6210   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589    1.6590   -3.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    2.2667   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167    2.1777   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282   -0.2579    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203    2.5256    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298    1.3104    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3 13  2  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  2  0  0  0  0
  5 17  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  0  0  0  0
 21 27  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167852

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
98
201
43
228
32
185
154
233
163
108
99
195
148
128
120
64
182
153
141
117
62
119
225
3
150
122
199
97
217
44
190
27
140
208
212
167
205
57
31
69
160
42
126
29
180
172
40
166
22
220
68
121
197
51
115
213
207
136
82
89
164
203
219
37
133
189
49
15
215
100
142
178
18
86
226
149
183
28
10
88
71
5
196
87
45
60
77
143
80
192
127
198
229
135
92
101
146
145
131
70
54
159
152
161
111
223
169
125
174
26
4
204
134
47
21
206
156
130
106
118
124
227
177
16
168
123
221
210
184
110
12
191
9
65
104
230
216
202
36
25
20
224
170
2
78
79
96
73
175
194
209
33
144
157
50
222
165
55
147
138
200
53
176
114
56
35
46
14
63
59
19
112
232
1
188
67
11
109
39
151
129
193
132
214
186
85
23
139
179
158
84
58
38
211
48
103
162
187
105
76
137
94
91
218
52
30
81
102
116
72
8
171
13
74
107
6
231
155
93
41
61
173
83
113
75
95
17
66
34
181
90
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.84
10 0.37
11 0.1
12 -0.15
13 0.41
14 0.16
15 -0.14
16 -0.15
17 0.62
18 0.16
2 -0.87
20 0.14
21 -0.14
22 0.16
23 0.14
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.62
39 0.4
4 -0.62
40 0.15
41 0.15
42 0.15
44 0.15
45 0.15
5 -0.62
55 0.15
56 0.15
57 0.15
58 0.15
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
039616AC00000007

> <PUBCHEM_MMFF94_ENERGY>
103.8367

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.888

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16153425026560851745
10165383 225 18410296887759349825
10369192 42 18260551100315763141
105312 117 18333444348633979207
10670039 82 17895187822474031959
10835480 77 18129942403544673480
11273773 118 17458339728045046150
12596602 18 13542462073457225430
12643181 29 18413671318867626250
12977781 61 15336836552421349142
14279260 333 17845375449300769212
14659021 117 9871749083942717053
14856354 85 16298679372912304587
15052358 14 18413109459498034618
15183329 4 18412825768312820746
15188451 53 12751518475131037696
15230672 131 18334575716530588186
15361156 5 18059858397854356260
19958102 18 18410573964399255796
20642791 268 12757429385117686447
21223535 225 17988365849656063009
21279426 13 18271813436510780098
21756936 100 17561096782996843003
21927370 108 17460042988655316627
23559900 14 18130505340338405720
24771293 8 17676767554102918797
3004659 81 18410299142812319898
4015057 19 17703221957319610168
4046055 4 17539133165542279651
4073 2 18266464385751415466
4144715 1 18122065566208528624
4280585 95 13039183697900628387
4408954 64 15796838209878876315
4938544 92 13551458234493061439
5085150 59 13830128373472349397
531348 171 16988564589454265321
57527585 21 17754703115384833549
59755656 520 18272373075160421755
6009941 240 18411142467967391690
6698420 124 18130798858382406619
9689198 14 16515692126259587524

> <PUBCHEM_SHAPE_MULTIPOLES>
571.9
21.54
2.8
1.94
30.57
2.22
1.56
-8.17
5.9
-1.25
-0.49
-3.16
-0.7
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1231.963

> <PUBCHEM_SHAPE_VOLUME>
312

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$