60157030
  -OEChem-05102409543D

 77 81  0     1  0  0  0  0  0999 V2000
   -6.6414   -1.1567   -2.7158 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769    1.0119   -2.7983 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    0.0298   -3.2093 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -2.9411   -0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702   -1.1317   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -0.0028   -1.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    3.0396    2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    1.9572   -1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    1.1988    2.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    1.0791    1.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    2.3790    1.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -3.1569    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -2.4176    1.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5946   -0.8747    0.9001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1124   -3.4267    2.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -4.5539    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -0.2519    2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -0.2610    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2723    2.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7576   -2.5131   -0.1744 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9378   -1.0524    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -0.6046   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    1.8683    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -2.8228   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.9117    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    1.7036    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -4.3115   -1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -1.9827   -2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106    1.7750    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    2.3979   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.9479   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    3.4248   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    2.3997    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    3.6282   -2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359    2.7110   -2.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190    1.2106    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434    1.1532   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788    0.1632    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273    0.0484   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629   -0.9414    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9871   -0.9989   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9748   -0.0129   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -3.1372    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -2.6371    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -3.1125    3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -3.3676    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -5.2656    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -4.9892    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -0.5849    3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -0.6168    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    1.5830    3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410   -3.1006    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474   -0.7049   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -2.5730   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    1.5466    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    2.9913    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.4784    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    1.0249    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -4.5449   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -4.9211   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -4.6220   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -0.9100   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -2.2268   -3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -2.1746   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -1.4185   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -1.4290   -2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    0.1182   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    2.8156    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    3.9633   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140    3.3240    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757    2.4498    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    4.3522   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    2.4791   -3.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634    1.9684   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    0.1937    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423   -1.7571    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5198   -1.8684   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2 42  1  0  0  0  0
  3 42  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 31  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 30  1  0  0  0  0
  8 35  1  0  0  0  0
  9 29  2  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 11 29  1  0  0  0  0
 11 33  1  0  0  0  0
 11 68  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  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
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 54  1  0  0  0  0
 25 29  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 30  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 30 32  2  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 34  1  0  0  0  0
 32 69  1  0  0  0  0
 33 36  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 35  2  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 74  1  0  0  0  0
 38 40  2  0  0  0  0
 38 75  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 40 76  1  0  0  0  0
 41 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157030

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.34
10 -0.47
11 -0.73
12 -0.19
13 0.38
14 0.2
15 -0.2
16 -0.2
18 -0.03
19 0.06
2 -0.34
20 0.42
21 -0.29
22 0.66
23 0.57
25 0.06
26 0.48
29 0.57
3 -0.34
30 -0.04
31 0.28
32 -0.15
33 0.44
34 -0.15
35 -0.01
36 -0.14
37 -0.15
38 -0.15
39 -0.14
4 -0.56
40 -0.15
41 -0.15
42 1.16
43 0.1
45 0.1
46 0.1
47 0.1
48 0.1
5 -0.43
53 0.15
6 -0.57
68 0.37
69 0.15
7 -0.57
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
77 0.15
8 -0.28
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 11 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 24 27 28 hydrophobe
5 8 30 32 34 35 rings
6 10 14 17 18 19 23 rings
6 36 37 38 39 40 41 rings
6 4 13 14 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0395EC660000002C

> <PUBCHEM_MMFF94_ENERGY>
97.7055

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 17274816978737140117
11479125 193 17316763492907780381
11578080 2 17898599676434341498
11991303 11 17897449620956083059
15001296 14 17202183313705253389
19303781 99 18126011468200887774
19319366 153 18411692205789183186
20775438 99 18343866611006644606
22121540 332 18048613795537593630
25222932 49 17274811468062523336
34797466 226 17821728360428994529

> <PUBCHEM_SHAPE_MULTIPOLES>
797.34
14.43
5.13
3.34
22.21
2.71
-1.46
-4.59
-11.71
-8.21
-0.08
1.92
-0.45
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1716.543

> <PUBCHEM_SHAPE_VOLUME>
440.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$