60160092
  -OEChem-04252401433D

 74 78  0     1  0  0  0  0  0999 V2000
    1.3432    5.8224    0.5998 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1245   -3.5071   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746    0.9958   -1.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -3.3322   -1.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    1.2942    0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528   -1.2315   -1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361    0.5598    1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -0.2405   -0.6796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    0.0956   -0.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -0.2289   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -1.8262    0.5865 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7114   -0.6269    0.3047 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9829   -1.2730    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -2.3257    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    0.1488   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -3.2725    2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -0.9510   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709   -2.6625    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -1.6723    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -2.9687   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804    0.4155   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    0.2522    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    1.6022   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    1.2170   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -1.1480   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701    0.7399    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452   -0.9215   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    2.6603   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -4.6033   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -5.0851   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    3.7012   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    2.5977    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781   -0.4697   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    4.6795   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    3.5760    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1360    0.2358    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    4.6169    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4265    0.6581   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8463    1.2818    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7825    1.1959    1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0162    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -2.8386    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -1.4773    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -4.1961    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -3.5710    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -1.2579   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -1.7212    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794   -2.1436    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734   -3.4679    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -1.2208    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    0.7689   -2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -0.3114   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    1.2658    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.0483   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    1.9134    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    1.7513   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -1.6218   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -1.8228    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392    0.2473    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    1.6209    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.2954   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -1.8768   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -4.2731   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -5.4160   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -5.3986    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -4.2775   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -5.9258   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    3.7590   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    1.7966    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    5.4840   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    3.5140    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9969    0.5352   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8042    1.7371    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6192    1.5212    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 20  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  2  0  0  0  0
  5 22  2  0  0  0  0
  6 33  2  0  0  0  0
  7 36  1  0  0  0  0
  7 40  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 28  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 34  1  0  0  0  0
 31 68  1  0  0  0  0
 32 35  2  0  0  0  0
 32 69  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 70  1  0  0  0  0
 35 37  1  0  0  0  0
 35 71  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 72  1  0  0  0  0
 39 40  2  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160092

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
117
52
53
42
31
50
47
149
112
125
145
56
144
22
115
147
151
55
34
120
68
154
61
114
127
96
20
103
152
78
135
91
131
63
49
70
160
85
32
19
82
83
73
18
158
142
146
23
15
4
157
126
124
86
48
89
113
43
28
123
100
150
106
159
71
84
24
10
99
141
79
35
13
44
95
116
77
38
153
62
133
58
65
8
39
80
93
16
140
109
5
136
33
128
111
60
7
121
108
40
118
94
36
51
110
148
66
45
64
37
81
139
25
69
98
129
119
26
156
101
21
76
132
27
122
46
138
74
107
6
59
17
105
155
54
30
57
130
29
41
75
14
67
72
104
87
97
88
92
90
143
137
9
3
134
102
12
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.18
10 -0.66
11 0.2
12 0.06
13 -0.03
15 0.57
17 0.06
18 0.14
19 -0.29
2 -0.43
20 0.66
21 0.3
22 0.57
23 0.14
24 0.3
25 0.3
26 0.3
27 0.3
28 -0.14
29 0.28
3 -0.57
31 -0.15
32 -0.15
33 0.71
34 -0.15
35 -0.15
36 0.05
37 0.18
38 -0.15
39 -0.15
4 -0.57
40 -0.01
5 -0.57
50 0.15
6 -0.57
68 0.15
69 0.15
7 -0.28
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
8 -0.47
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 7 36 38 39 40 rings
5 8 11 12 13 15 rings
6 11 13 14 16 18 19 rings
6 28 31 32 34 35 37 rings
6 9 10 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0395F85C00000001

> <PUBCHEM_MMFF94_ENERGY>
86.0722

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17968103066696605012
11456790 92 18114456782298457352
11505856 67 16820540821348439549
14790565 3 18197218272477763935
15183329 4 18272931614424938725
15276724 80 18410855435408911173
15328829 1 17917441938432648273
15439362 3 18052537961433327552
15484559 13 18342185461938145606
16112460 7 18343304777796876961
18681886 176 18339913836840479034
21344244 78 18190441793864461464
23522609 53 18200610171893396601
24893992 56 18335143137027298136
255183 451 17914629254476278686
3178227 256 18334853888371064322
394071 54 18335426768320158461
397830 11 13254498925828049365
4073 2 18189339150925977217
44317340 157 18186796964126278733
44555599 121 18272376361021848121
5951187 136 18201450202316935836

> <PUBCHEM_SHAPE_MULTIPOLES>
774.89
19.1
6.95
1.61
56.15
3.15
-0.49
6.33
-3.43
-11.81
-0.32
-0.34
-0.64
-3.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1661.577

> <PUBCHEM_SHAPE_VOLUME>
428.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$