68826259
  -OEChem-04242416143D

 44 47  0     0  0  0  0  0  0999 V2000
   -1.7362   -0.4727   -2.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -0.4695   -2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    0.3709    0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    1.5518   -1.5015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -3.8055   -0.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -0.3127   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -1.0890    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    0.0240    1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -0.8775    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560   -1.9387    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.2701   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546    0.6269    1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.2036   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375    1.8357   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    1.4951    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    0.2796   -1.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.7510    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -2.9707   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    2.2361   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    1.9740   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -2.5895    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    2.8122    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.8923   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -3.5925    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    2.5686    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.6486    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    1.4868    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -1.3313    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    1.4926   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    0.3821    3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818    2.5405   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817    1.9652    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -0.9541    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    3.3075   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.9257   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -3.1795   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    2.0419   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -2.4605    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    3.6569    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    0.2313   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -4.2725    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    3.2206    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630   -0.1945    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    1.2965    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68826259

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.05
11 -0.18
12 -0.11
13 0.65
14 -0.15
15 -0.15
16 0.63
17 -0.15
18 0.16
19 0.44
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 0.16
25 -0.15
26 -0.15
27 -0.15
28 0.15
29 0.15
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.62
6 -0.24
7 -0.05
8 -0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
1 5 acceptor
5 3 6 7 8 9 rings
6 20 22 23 25 26 27 rings
6 3 8 11 12 14 15 rings
6 5 10 17 18 21 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
041A349300000001

> <PUBCHEM_MMFF94_ENERGY>
67.2344

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.776

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 17474376355056665088
11582403 64 17989487437341198621
11640471 11 17917703612981837167
11725454 13 18131639997335722813
12173636 292 18125999614180126714
12422481 6 18044068212904923376
12633257 1 17095519629810853024
12741549 16 17551770548226770867
12788726 201 17473269150456718318
12839892 36 18044392740634029643
13165053 68 18341319081747061071
13583140 156 18342176691630432497
14251757 17 11959729343720778809
14468879 13 16987167243124111112
151778 21 18187373172511860576
16110190 28 17677043659869128304
17349148 13 17314516027242674691
21792934 111 17750253422330059241
21860390 5 18055076466907294731
23419403 2 17679571255931647471
23559900 14 17169573834634484827
3493558 16 16836839444905272633
35225 105 17834985304762245122
495365 180 18335990753371026847
5265222 85 17827672384860688668
84936 31 18338239267076333711

> <PUBCHEM_SHAPE_MULTIPOLES>
528.97
8.16
3.91
2.33
3.61
3.07
-0.87
-7.1
4.51
-3.53
0.5
0.23
-0.46
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1173.06

> <PUBCHEM_SHAPE_VOLUME>
281.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$