6122956
  -OEChem-10012103253D

 50 52  0     1  0  0  0  0  0999 V2000
    0.3147    1.0146    2.3331 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -3.1857   -0.4502 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.8083    1.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    1.9487   -2.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    1.8906   -2.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    2.6975   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115    0.4159    1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -2.4030    0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -1.9421   -0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -4.6195   -0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -3.4381    0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -2.4931   -1.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    1.5697    1.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -1.1861    0.9285 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    2.1514   -1.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1173    1.3233   -1.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8256    1.7313   -0.2884 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6528    1.2971    0.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4959    1.6528    1.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8658    0.3817    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -0.5650    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -1.0644    1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -0.0978    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -0.0944    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    0.9708    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    0.9215    2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.8837   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446    1.2870   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -0.5792   -2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    0.4899   -1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    3.2226   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    0.3048   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    0.7812   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    2.3049    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.6505    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017   -0.6556    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949    0.6866   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    1.0061   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    1.2294   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    2.7397   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -2.0575    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -1.1848    3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    1.3291    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    1.2516    3.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770    2.3705    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398    2.1193   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707   -1.1763   -2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421    0.7089   -2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436   -2.3506   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -4.5676   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 20  1  0  0  0  0
  7 43  1  0  0  0  0
  8 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 45  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  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 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6122956

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.37
10 -0.68
11 -0.65
12 -0.65
13 0.03
14 -0.51
15 0.28
16 0.28
17 0.28
18 0.28
19 0.51
2 1.67
20 0.28
21 0.53
22 0.24
23 -0.18
25 -0.15
26 -0.3
27 0.08
28 -0.15
29 -0.15
3 -0.56
30 -0.15
38 0.4
39 0.4
4 -0.68
40 0.4
43 0.4
44 0.15
45 0.27
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.68
50 0.5
6 -0.68
7 -0.68
8 -0.12
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 cation
1 13 donor
1 14 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 9 donor
4 2 10 11 12 anion
5 13 23 24 25 26 rings
6 24 25 27 28 29 30 rings
6 3 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
005D6DCC00000004

> <PUBCHEM_MMFF94_ENERGY>
62.509

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17753930329559593221
11828532 37 16980086478794965319
12156800 1 12386670975928204122
12422481 6 18119786051155420594
12633257 1 15069717817371845249
12788726 201 16486695762925970513
133893 2 18337393738597939667
14251757 17 17604727555274013485
14840074 17 18335693924176734338
1813 80 17907298754297625643
20511986 3 17631720574289153013
22907989 373 17688043310835553327
26353 1 17832988243648805959
35225 105 17764597907425999319
463206 1 18202006503571564738
5081480 168 17973741185454285727

> <PUBCHEM_SHAPE_MULTIPOLES>
556.43
9.07
3.63
2.51
0.64
4.69
-0.12
-3.74
-2.14
-2.75
-1.23
0.68
-0.83
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1159.106

> <PUBCHEM_SHAPE_VOLUME>
317.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$