146152612
  -OEChem-06142410153D

 43 45  0     1  0  0  0  0  0999 V2000
   -0.9137   -1.7304   -0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    0.0672    0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570    1.1434   -1.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    1.3777   -0.8116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    2.2132    0.4850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -0.6274    0.4791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -1.1800   -0.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2335   -0.9093   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    0.2067   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8687    0.1461    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123    1.4721    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355    1.2840    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -1.1454   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    0.2373    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    0.3143    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -2.0972    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -1.5427    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    1.5697    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -0.7640   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496   -0.1486   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -0.0022    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    0.1155    1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -1.6748   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8171   -1.8365   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2760   -0.5493   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722   -0.2110    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9159    0.3028    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    2.1305    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717    1.9768   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -1.1635   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -1.9028   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -0.2682    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    1.3540    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -2.3689    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -3.0268    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585   -1.6194    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -1.5596    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -2.5482    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    2.1102    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    0.1650    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661    0.4321   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -1.1963   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    0.2200    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  3  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152612

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
11 0.18
12 0.01
13 0.09
14 -0.24
15 0.09
17 0.3
18 0.08
19 0.71
2 0.05
20 0.2
21 -0.2
22 -0.18
3 -0.21
39 0.15
4 -0.21
40 0.37
43 0.18
5 -0.57
6 -0.73
7 0.26
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 22 hydrophobe
1 6 donor
3 2 5 12 cation
5 2 5 12 14 18 rings
6 2 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61CA400000001

> <PUBCHEM_MMFF94_ENERGY>
22.025

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272363205610256480
10366900 7 13767915854057333228
10411042 1 17982163728730337399
11315181 36 18040718099279139474
11646440 116 18131358509511125168
12166972 35 18187365454466426300
12236239 1 18187083975035894996
12507557 5 18259987071729626852
12596602 18 17967809505386283640
12616971 3 17822021912294461973
12633257 1 17313108553268626012
12838862 33 18340752763732345965
13403585 85 18273208716803208248
13914758 101 16950833718191235805
14251764 18 18259702316437041036
14341114 176 18335145245666531170
14849402 71 18188494713407219412
19050596 39 18261399957219588711
19489759 90 18335420175133772435
21033648 29 17845919823995435202
21150785 3 16128648653215779093
21267235 1 18337402603230993087
21315764 268 18410566310800066184
23198884 109 14405187274351445526
23402539 116 18342735243078348654
23559900 14 17840311021576753559
23590187 156 18273493477160705802
2916195 48 17917705812648684256
3545911 37 18410297981978971414
4325135 7 18409728457158470959
474 4 17822583775430947996
5104073 3 18189346812694381608
59755656 215 18342465811855081046
59755656 520 16950281831936809083
67856867 119 18334296517400688780
9709674 26 18340218392707538415
9981440 41 18408892819473782507

> <PUBCHEM_SHAPE_MULTIPOLES>
421.98
16.9
1.86
1.06
20.8
0.03
-0.08
1.4
4.69
-2.18
0.09
1.1
-0.01
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.595

> <PUBCHEM_SHAPE_VOLUME>
237.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
