60613060
  -OEChem-04242417583D

 41 42  0     0  0  0  0  0  0999 V2000
   -0.7981    2.7745   -0.8805 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -2.4346    0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -0.6859   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -0.1722   -1.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -0.4371   -0.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    0.6233    0.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -3.8030   -0.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165    2.0360    1.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.8825    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    1.4006    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    0.7455   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    1.2481   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    0.0483   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -0.6169    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    2.6013   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    1.6230   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809   -1.1020    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548   -0.2246   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    1.1378   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -1.2523   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936   -0.1660    1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393   -2.6738   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    1.0617    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299   -2.8910    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3759    0.2771   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.2619    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    1.7338    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -1.3155    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    3.3617   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    2.6961   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -0.9679   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892   -1.0336   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -0.0937    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221   -1.0164    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    1.8771   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045   -3.9701    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -2.4075    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   -2.6951    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3267   -0.2637   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350    0.7539   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3807    1.0068    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 22  3  0  0  0  0
  8 23  3  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60613060

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.05
11 0.05
12 0.33
13 0.57
14 -0.15
15 -0.11
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 0.5
21 0.5
22 0.36
23 0.36
24 0.28
25 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
35 0.15
4 -0.57
5 -0.66
6 -0.57
7 -0.56
8 -0.56
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 1 6 10 12 15 rings
6 11 14 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
039CE1C400000001

> <PUBCHEM_MMFF94_ENERGY>
72.7725

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.605

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18342167843602839336
117089 54 17269209259210017886
11796584 16 18040994059449387515
11991303 11 13334748937422264129
12390115 104 9222967992834796415
12516196 113 18272930535560446513
12596602 18 17489590056177594451
13073987 5 18202565042514737784
13402501 40 18412266099335170551
13533116 47 17846493721387710610
13685833 64 18411138039307385833
13911882 115 18413671318746047146
14251752 14 17095233710239245125
14461889 52 18340479050277861480
14866123 147 18124042230670776993
14910302 57 18187927222939389926
15183329 4 15936413316579008052
17492 89 17900827355838091747
1813 80 17821730516048987916
21130935 74 18201721730550782395
21267235 1 18333737927466612377
23198884 109 13840263676711381637
23559900 14 18337104687663097657
23572383 38 18409450288716383890
239999 70 18273215271308397742
3004659 81 17967820444288015972
312425 54 18129387011915677824
316301 35 18265613187621297578
335352 9 18333729144342849453
3383291 50 18260833743883015611
4073 2 18410013268807929466
4325135 7 18260265283259628068
44062 13 18260832644128358571
5104073 3 17845652530605181448
59755656 215 18260264114796180919
9709674 26 17972040511986898961

> <PUBCHEM_SHAPE_MULTIPOLES>
480.81
17.8
3.32
1.12
1.13
2.06
0.16
6.97
2.27
-1.78
-0.25
-1.28
0.24
3.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.404

> <PUBCHEM_SHAPE_VOLUME>
276.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$