60167914
  -OEChem-04262420473D

 59 62  0     1  0  0  0  0  0999 V2000
    1.8759    2.9791   -1.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -0.0771    0.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -2.6394    0.7396 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -0.9982    0.5593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457    2.2583   -0.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -1.3427   -0.9238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -0.9815    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -1.8065    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -0.1544    1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -0.9186   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    0.7264    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -1.8848    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.3877    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -2.2022    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018   -0.4988   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400    1.7445   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -3.0223   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564   -0.0084   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.6360   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6251    1.3661   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -2.5360   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -4.3474   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    0.6433    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    1.8038   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    1.7701   -1.5046 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7858    0.7108    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080    3.0317    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.9388    1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    1.5947   -2.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    3.0993    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -0.2896    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -2.5450    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -2.3639   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    0.4775    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367   -0.8248    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -1.5675   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -0.2763   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    1.2136    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    1.5107    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -2.5906    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -1.3059    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -3.5345    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515   -1.5737   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847    2.4997    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2772   -0.6806   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846    1.7993   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -3.0995   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -5.0220   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573   -4.2416   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -4.8307   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    0.9714   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -0.1840    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    3.9503   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    1.9914    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    2.4396   -3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    1.5699   -3.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636    0.6751   -2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    4.0548    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    2.9176   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 59  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 42  1  0  0  0  0
  4 14  2  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6 19  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167914

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.37
11 0.37
12 0.37
13 0.1
14 0.41
15 -0.15
16 0.16
17 -0.14
18 -0.15
19 0.62
2 -0.84
20 0.16
21 0.16
22 0.14
24 -0.14
25 0.42
26 -0.15
27 -0.15
28 -0.15
3 -0.87
30 -0.15
4 -0.62
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.62
52 0.15
53 0.15
54 0.15
58 0.15
59 0.4
6 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 cation
1 3 donor
1 5 acceptor
3 3 4 14 cation
3 4 6 19 cation
6 2 7 8 9 10 11 rings
6 23 24 26 27 28 30 rings
6 4 6 14 17 19 21 rings
6 5 13 15 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
039616EA00000003

> <PUBCHEM_MMFF94_ENERGY>
105.6433

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.963

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 17972894828037856459
10673678 19 18343300362523367791
11135609 127 18201143400034228473
11211813 74 18337101265070184277
12633257 1 17168418385004317286
13150687 139 16988566844812937556
1361 2 18411138026522723895
14068700 675 17630613311021082562
14117953 113 18410292528067383500
14294032 229 17982176926273170762
14725015 67 18042678417095444032
15082195 135 18272938176349580939
15183329 4 16702303456261385713
15840311 113 18337957763100456061
16988056 13 18339088069078845942
19053607 189 18263645220062278004
19304144 158 18340194276565872001
1979834 28 18335424581707233284
20157964 124 18342175557558482843
20511986 3 18130776880902954989
20587220 17 18200864094190797165
20715895 44 18408037433459465848
21298829 104 18409166627817818281
21304303 282 17628620149679614446
21792964 463 16595623584714517222
22149856 69 18269297771508642651
23516275 100 18261947539771041621
23522609 53 17203062803064564323
23559900 14 18340775835985670795
23569914 2 17246063577203587205
3004659 81 17916300546262504219
3117164 225 7925914785992408011
34797466 226 18342175523868969167
4366758 6 17988069093838977338
439807 62 13470422049476377749
44317340 157 18340496565133609595
474 4 18335708260081398322
5109719 28 18260276278375484041
513532 50 18335138644576129866
53794403 172 17895771693461501117
57091435 61 18335135380242229411
57724786 102 16878511253652091068
6327066 14 18197212758093339864
6523845 18 17837530614383787770

> <PUBCHEM_SHAPE_MULTIPOLES>
586.61
17.36
4.26
1.81
33.74
2.02
-0.34
-13.02
-1.66
-5.95
-1.12
-2.07
-0.56
1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1261.655

> <PUBCHEM_SHAPE_VOLUME>
320.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$