57060110
  -OEChem-04252403353D

 43 44  0     0  0  0  0  0  0999 V2000
    3.2451   -1.8221   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    2.5624    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    0.4109    0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021   -1.1649    0.8545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -2.4574    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    0.5525   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -2.3971    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313   -0.9325    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    1.5231    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    0.7361   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -2.1407    1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -2.5978   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724    1.3915   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -2.0849    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -2.5420   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    1.9461    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230    2.0262    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -2.2856   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978    1.5403   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    2.2762    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    1.4645   -1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794    2.2005    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336    1.7947   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -2.7899    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -3.2014    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    1.4259    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -0.3332    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -0.4594    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815   -0.1234   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6245   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    0.8568   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -1.9792    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -2.7952   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    0.7534   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -1.8825    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -2.6959   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.6278    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506   -2.2397   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.2913   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    2.5927    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    1.1512   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510    2.4566    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808    1.7355   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  3  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57060110

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 0.03
17 -0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
28 0.37
3 -0.42
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
5 0.44
6 0.3
7 -0.14
8 0.69
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 donor
6 16 19 20 21 22 23 rings
6 7 11 12 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0366AB0E00000001

> <PUBCHEM_MMFF94_ENERGY>
60.5986

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18336830917102991107
10759866 29 17968095305125964306
10871710 139 18335990868987334831
1100329 8 18192424174173943226
11014199 57 17547858906915347334
11578080 2 17345178090235602568
12156800 1 11142805819756976199
12422481 6 18193305008116460763
12553582 1 17689158232869290705
12788726 201 18049150369795721880
13122387 1 18121775028555287065
13140716 1 18337100198904802320
14123250 116 18341322306586563077
14251751 93 18410014355250019330
14363568 33 16891760574603468369
14790565 3 18124323704967473240
14931854 50 18338784663756399311
16752209 62 18263636424021256242
17138139 8 17983537984861680085
17357779 13 18193832871548434958
17492 54 18263065653406986989
21197605 99 18411149039488732283
21236236 1 18337673118136862536
23558518 356 17971194961464508416
23559900 14 18342736322043950768
238 59 17467317077646254813
3014063 31 18267294520950813231
3052486 1 18334284405924996296
469060 322 17095242557629203647
5048184 11 18336825282195900949
6438718 38 18343581854215749967
7237137 82 18265067984351236228
81228 2 18046057422301835985

> <PUBCHEM_SHAPE_MULTIPOLES>
451.63
7.97
4.2
1.35
6.66
1.39
0.25
-3.45
1.99
-2.99
-0.4
-0.39
0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.852

> <PUBCHEM_SHAPE_VOLUME>
254.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$