146149840
  -OEChem-06142410143D

 47 50  0     0  0  0  0  0  0999 V2000
    0.9128    5.0392    1.0011 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -4.4708   -0.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    0.0657   -1.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.1747   -0.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -2.8756    0.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261   -0.2731    0.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -0.8403    0.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -2.4235    0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939   -0.9650   -0.9649 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -0.7886   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -2.2570   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -0.1893    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -3.1187    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    0.0906   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -3.5808    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -3.1318    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798    0.7141   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -2.1167    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068    1.0644   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -1.2649   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    2.1098    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111    1.3978   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    1.2234    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    0.2775   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    2.8431   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    2.3664    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    3.8330   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.3563    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    4.0896    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -2.4998   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -2.5240   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.7484    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -0.8485    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -2.9205    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -4.1774    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    0.7492   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093   -0.8401   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -2.1423    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124   -2.7673    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -4.0306    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    2.3945   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427    0.5630   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    1.6751    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    2.6541   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    1.8105    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    4.4027   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    3.5571    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 20  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 23  3  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 43  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149840

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.19
10 0.23
11 0.09
12 0.09
13 0.3
14 0.2
15 0.57
16 0.24
17 -0.2
18 0.34
19 -0.06
2 -0.57
20 0.31
21 0.03
22 -0.14
23 -0.18
24 0.38
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.19
3 -0.21
38 0.37
4 -0.21
41 0.15
42 0.06
43 0.18
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.73
6 0.6
7 -0.71
8 -0.57
9 -0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 23 hydrophobe
1 5 donor
1 9 acceptor
4 6 8 9 20 cation
5 6 7 8 18 20 rings
6 21 25 26 27 28 29 rings
6 6 9 19 20 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
08B611D000000001

> <PUBCHEM_MMFF94_ENERGY>
50.7049

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.739

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410014352237063428
10675989 125 17901940842862116197
10708813 3 17039788366353947819
10930396 42 18051381215534888224
11135609 187 18263076639870649989
12422481 6 15958109258007685531
12788726 201 18337951190739774240
13140716 1 18263936427540097331
13402501 40 18340763853437851856
14081887 123 18339636738092109744
14394314 77 18338804399295439969
14647877 51 17907859848993752624
14725015 67 17898854818734822563
14765038 42 18199486401567328273
14931854 50 18409162182520827767
16992787 43 18337671915630773229
20764821 26 18193842758726739064
20771845 165 17973145512578520869
20775438 99 17191199338314989887
21133410 221 17768507724289710952
21344244 246 17044285936112083711
22182313 1 17683515505680032495
22956985 138 17183349950720948618
23559900 14 18339353183966424185
238918 7 16614493467642300036
3388396 114 18340758244057290606
373842 8 18124312972772518128
392239 28 18341337760064036728
4280585 95 18335412517519067072
463206 1 18409725132828001199
469060 322 18117023081097446129
4756261 7 17909863984124973697
484989 97 17971753535305619591
5047190 69 18339634664229749400
5171179 24 17765715015808703026
550186 7 18270418152271382614
56638632 33 18046067326712919084
57527585 103 17315673739518488322
5895379 119 17618774765502109986
6004065 56 18269545203893939607
6371009 1 18119516640621011826
6669772 16 17906996719997953343
7226269 152 18336551629103501578
9980921 221 18122376552649186022
9981440 41 18186243935036115306

> <PUBCHEM_SHAPE_MULTIPOLES>
548.8
10.33
6.32
1.31
15.91
1.78
0.17
1.6
-3.61
-0.79
2.44
-0.52
0.4
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1175.36

> <PUBCHEM_SHAPE_VOLUME>
303.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
