60159881
  -OEChem-04252401253D

 70 73  0     1  0  0  0  0  0999 V2000
    5.4756   -2.1730    1.4940 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    0.2189   -2.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -3.6725   -1.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    1.7130    2.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    3.3449    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    1.2675   -1.3032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -1.3628   -1.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -2.1704   -0.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803   -2.0506    0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    1.6115    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    2.9203    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961    1.8605    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    3.4792    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    2.5955    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.4765   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.0424   -0.6808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6256    1.8516   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    0.8604   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.4308   -1.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -2.5173   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    0.8750    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    1.6789   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.6289   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    1.7077    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    2.5117   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -2.3441    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    2.5260   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.1187   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -2.3229    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -2.3354    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -2.1419    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -1.3025   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -2.5069    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.9967    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -2.0354    2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.8468    3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819    2.8075   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113    0.8200    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    3.6414   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    2.7668    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    0.9334    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    2.5248   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    3.4720    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    4.5183    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    3.1744    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    1.8752    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -0.1371    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    1.3552   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457    1.7026   -3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138    2.9314   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.6101   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438   -2.3324   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    0.2242    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.7032   -2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    3.1471   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.5767   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -2.7443    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -2.4511    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -0.9039   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -3.0466    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -1.9050    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -2.1610    3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279   -2.8043    2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0314   -1.0543    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.9786    4.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -0.2056    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.1262    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    3.5854   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    2.5045   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    1.9540    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 36  1  0  0  0  0
  5 27  1  0  0  0  0
  5 37  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  2  0  0  0  0
  9 31  1  0  0  0  0
  9 61  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  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
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  2  0  0  0  0
 22 54  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 30  1  0  0  0  0
 28 32  1  0  0  0  0
 28 56  1  0  0  0  0
 29 33  2  0  0  0  0
 29 57  1  0  0  0  0
 30 31  2  0  0  0  0
 30 58  1  0  0  0  0
 31 35  1  0  0  0  0
 32 34  2  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159881

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 0.3
15 0.57
16 0.5
17 0.3
18 -0.14
19 0.44
2 -0.57
20 0.72
21 -0.15
22 -0.15
23 -0.14
24 0.08
25 -0.15
26 0.2
27 0.08
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.33
32 -0.15
33 -0.15
34 0.19
35 0.18
36 0.28
37 0.28
4 -0.36
5 -0.36
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.66
60 0.15
61 0.27
7 -0.66
8 -0.71
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 acceptor
1 9 donor
5 10 11 12 13 14 rings
5 8 9 26 30 31 rings
6 18 21 22 24 25 27 rings
6 23 28 29 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0395F78900000013

> <PUBCHEM_MMFF94_ENERGY>
129.2435

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18272376416702740485
1100329 8 18340774719699615092
11421498 54 17975985584833786512
11578080 2 18338249226978756121
12107698 1 18408325501475181203
12156800 1 16407379158466340198
12422481 6 18124846145795862674
12633257 1 18263936436235000401
12788726 201 18120366816248271425
13140716 1 18409735032299850341
13383661 66 13841995467021558977
13692114 37 18342172221170954943
13965767 371 17984448448792781699
14020679 6 18189062996807358090
14955137 171 17772198517818165884
15295992 7 18059855034989415481
15444296 121 18126581019977543848
17974551 9 18058718105285024360
20600515 1 18126011455868984254
20764821 26 18343305855649064889
21033648 29 17702930440752189466
3380486 145 18122913290148511375
350125 39 18411429422725935503
35225 105 17894913971713059899
392239 28 18269854025618176257
460360 51 18186514419232946484
469060 322 16516245279261056181
5081480 168 16485594056295644814

> <PUBCHEM_SHAPE_MULTIPOLES>
710.77
9.8
4.85
2.48
1.16
0.43
0.57
0.84
4.11
-0.64
0.99
-0.96
0.16
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1529.207

> <PUBCHEM_SHAPE_VOLUME>
395.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$