60565611
  -OEChem-04232423103D

 58 61  0     0  0  0  0  0  0999 V2000
   -5.2811   -1.6795   -0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    1.4231    2.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -3.5104   -0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    0.9543    2.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -0.1149    0.7203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    0.1867    1.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -1.3484    0.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    2.1205    0.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -1.4383   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.7822    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094   -1.1019   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -2.0510   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -1.0864    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054    0.2272    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    0.5581    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -2.4058   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243   -2.7095   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    4.0065   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    3.4181    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.3726   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -1.3772    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -0.2682    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    3.1553   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    1.1106   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    0.9603    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -2.5386   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.3204    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    2.1583   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    3.3658   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -2.5909   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254   -1.4819    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.3716   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    2.5793   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    1.5822   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -0.5815    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916   -0.6987    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5499    0.7319    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    0.6457    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -2.9304   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -3.4603   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    5.0130   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    4.1373   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    4.0750    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    3.3539    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -0.4466    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7578    1.3692   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231    0.6197   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184    2.0413   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    2.0648   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   -3.4374   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    0.5329    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    1.9836   -2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    4.1379    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -3.4941   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -1.5230    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    0.5944   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    2.7434   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.9727   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4 25  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 45  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 35  1  0  0  0  0
 14 24  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 28 32  1  0  0  0  0
 28 52  1  0  0  0  0
 29 33  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
 33 34  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60565611

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.57
10 0.12
11 0.54
12 0.09
13 -0.15
14 0.3
15 0.69
16 -0.15
17 -0.15
18 0.14
19 0.3
2 -0.57
20 0.54
21 0.12
22 0.09
23 -0.14
25 0.54
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.15
38 0.37
39 0.15
4 -0.57
40 0.15
45 0.37
49 0.37
5 -0.42
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.55
7 -0.55
8 -0.73
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
1 8 donor
6 21 22 26 27 30 31 rings
6 23 28 29 32 33 34 rings
6 5 6 9 10 11 15 rings
6 9 10 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
45

> <PUBCHEM_CONFORMER_ID>
039C286B00000001

> <PUBCHEM_MMFF94_ENERGY>
91.9478

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.849

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17901090929095843391
10708813 3 18123470746005194172
11513181 2 17985832768513352574
12156800 1 16838300790885826540
12166972 35 18412260675123440627
12422481 6 18260546732329118621
12633257 1 18272653446045512232
12717326 135 15866012605825099821
13402501 40 18336261228625288318
14117953 113 18341049618822868247
144659 39 14332828461630896178
14790565 3 17469326293618751740
14840074 17 18261116304710277060
14955137 171 18334867120880219523
17818456 19 18130793394735534393
17980427 23 18202007590741655199
20764821 26 18265315245607624878
23559900 14 18060127748291274163
25019877 29 17561081363263033831
3493558 16 17774452568031495947
350125 39 18413103957745168130
4112364 45 18271259253071205513
4144715 1 18042692869840458099
469060 322 16516538668223618054
513202 73 17898853444408480698
513532 50 18129112280470281596
5265222 85 17395030076647753276
9555976 147 17560809840242109435

> <PUBCHEM_SHAPE_MULTIPOLES>
656.3
12.98
4.69
1.69
7.55
2.57
0.02
-4.01
-4.5
-4.13
1.65
0.89
0.86
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1429.552

> <PUBCHEM_SHAPE_VOLUME>
353.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$