60167887
  -OEChem-04262423543D

 53 56  0     0  0  0  0  0  0999 V2000
    1.0025   -3.3506    0.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -1.3135    0.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -0.8769   -1.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5628    0.4544   -0.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    1.7955   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.8617   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    0.7263    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.1891   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    2.6490   -2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    3.0953    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -0.5587   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759    0.8244    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    3.1937    1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -3.0210    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -2.1595    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    2.0582    1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -2.5099   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.5479    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -0.9004    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -2.6129    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -0.0946    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -1.8072   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -2.9536   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    0.2880    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -2.0865   -1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    1.6746    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671   -0.2680   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541    2.4518   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    1.7990   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    0.7746   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    3.2509   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    1.6116    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    1.9969   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    3.7181   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    2.5092   -3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    2.3609   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    3.9946    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -0.0506    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -2.5659    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -3.9504    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    4.1541    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    2.1348    2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -4.1627   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.5357    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -3.5916   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    0.8674    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -2.1895   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -3.9161   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -2.3482   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    2.1894    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -1.3387   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    3.5344   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3176    2.3596   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  1 43  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  2  0  0  0  0
  3 11  2  0  0  0  0
  3 25  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167887

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.87
10 -0.15
11 0.62
12 -0.15
13 -0.15
14 0.51
15 -0.14
16 -0.15
17 0.41
19 -0.15
2 -0.62
20 -0.15
21 -0.15
22 -0.15
23 -0.15
25 0.16
26 -0.15
27 0.16
28 -0.15
29 0.16
3 -0.62
37 0.15
38 0.15
4 -0.62
41 0.15
42 0.15
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.14
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 4 acceptor
3 1 2 17 cation
3 2 3 11 cation
3 5 8 9 hydrophobe
6 15 18 19 20 21 22 rings
6 2 3 11 17 23 25 rings
6 4 24 26 27 28 29 rings
6 6 7 10 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039616CF00000001

> <PUBCHEM_MMFF94_ENERGY>
101.7632

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.813

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18265044748097889578
10673678 19 18271808965903193881
10675989 125 18342458136263583969
11370993 70 18269552904669658792
11966995 178 18194686965642745765
12156800 1 16468042775282554030
12422481 6 18115848776803831760
12633257 1 17386277817691482468
12925494 130 18118405043519974969
13150687 139 12174184801275667746
13402501 40 18334014960719060932
13533116 47 18201443545418826357
13726171 33 17025474150752674172
14068700 675 17629765578549134882
14251764 38 18191305090036924339
14468879 13 18261961867865018475
15001296 14 18336826382425272089
15210252 30 17532676575707197022
15238133 3 17530686519880270866
17093844 170 18408324372014423612
20511986 3 17774987012745779541
20715895 44 18410566293081347841
20764821 26 17821723974686676375
20775438 99 18271228487629991279
21475661 188 18334858337440010010
21860390 5 18340494369698641310
22149856 69 18195832824251888931
22749437 52 18195536023982136546
23227448 37 18410013277830958559
23559900 14 18273217469508837482
238918 7 18263906826746604420
3388396 114 17418102030996874896
34797466 226 18131349679617357903
376196 1 18270394031270947650
4403749 210 17768798012465582968
44317340 157 18271812294297399123
508180 173 18050582750015516306
508706 21 18188495786415300479
513532 50 18411981321728887286
53794403 172 18115040713346467717
550186 83 16950283975162445492
6036956 94 17326326031713072181
6328613 192 18043815501772995204

> <PUBCHEM_SHAPE_MULTIPOLES>
576.88
12.53
4.57
1.72
18.04
0.8
-0.33
-8.54
-0.74
-3.15
-0.21
-2.08
-0.2
2.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1265.034

> <PUBCHEM_SHAPE_VOLUME>
307.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$