50898058
  -OEChem-04242418153D

 45 46  0     0  0  0  0  0  0999 V2000
    4.7875   -0.0842   -0.0387 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    2.2550   -0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242    0.2465    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -1.0776   -1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    0.5126    0.9639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -2.6529   -0.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    1.2009    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    2.2596   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    1.1797    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    0.7665    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.9390    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -0.1374    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    1.7821   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -1.7146    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    3.3220   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835    0.4723    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675   -0.3708    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    1.5488   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -1.7697   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -3.4669    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -2.8247   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607   -1.1065    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8516   -1.2796   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.6538    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    0.1370    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782   -0.8015    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    2.6310   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -1.9599    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -2.4491   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    3.0361   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    4.2564   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    3.5186   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -1.2021    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    2.2088   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -4.2757    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -3.9157    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -2.8308    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -2.6835   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -2.1049   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -3.8380   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -1.8105   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.3368    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -0.5966   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038   -1.0393   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2217   -2.3055   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50898058

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.46
10 0.41
11 0.05
12 -0.15
13 -0.15
14 0.29
15 0.18
16 0.08
17 -0.15
18 -0.15
19 0.57
2 -0.28
20 0.3
21 0.3
22 0.28
26 0.15
27 0.15
3 -0.36
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.66
7 0.05
8 -0.04
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
5 2 5 7 8 9 rings
6 11 12 13 16 17 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0308A48A00000001

> <PUBCHEM_MMFF94_ENERGY>
49.7686

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11961588 58 17823720701362806734
12553582 1 17906751210449280666
12592029 89 18412263951861513307
12596602 18 16845294968780294819
13150687 139 18045804505417615852
13402501 40 18409732850272172402
13464513 79 18343303643793790954
13533116 47 18272653484921913649
1361 2 18264487467612159137
13836976 161 18339081592051969764
14251740 57 17704080568373869919
15635459 17 18340210674345176834
17138139 8 17485912344860760783
17492 54 18263669345557386750
17818456 19 17486225413601258649
20567600 347 18114179714047993122
20645477 70 18334010627002418977
21197605 99 18198061593607140543
21304303 282 16456034033912422708
21304304 249 18335132082193318394
22224240 67 18200865292686580520
23557571 272 17385435506302232229
23559900 14 18409161087315027921
239999 70 18272938219272399734
29717793 49 18336259128908916381
33824 294 18413668006930642498
338550 245 18268427009094979559
42630746 31 18272088318385474651
4340502 62 17917705854970635664
46194498 28 18113616815465231269
463206 1 18200587137608968871
465052 167 18187080680505835552
5309563 4 18411981317117259357
59755656 215 18335415773203932547
6025842 7 18337955713324921941
6443956 14 18270401586150244960
9709674 26 18333734628446328737

> <PUBCHEM_SHAPE_MULTIPOLES>
449.61
11.32
3.59
1.08
18.01
1.15
-0.05
3.09
-0.68
-3.52
-0.63
-0.5
0.2
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.647

> <PUBCHEM_SHAPE_VOLUME>
264.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$