146152924
  -OEChem-06142410163D

 56 57  0     0  0  0  0  0  0999 V2000
   -3.9297   -0.7386   -1.2509 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -0.3776   -1.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -1.2281   -2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590   -0.2161   -1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057    0.4490   -2.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.5252   -1.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -1.9929   -0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.4970    0.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475    0.3285   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.0209   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.0973    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.9450   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -1.5710    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    0.5894   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    1.5056    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    0.5030   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    2.4890    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    0.5127   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    2.4793    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.4864    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -2.5833    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029   -1.8218    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318   -1.9663    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    3.5554    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347    3.5204    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -4.0340    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073   -2.4448    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617   -2.2932    2.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -0.0107   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -1.0470   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861    0.0843    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6586    0.5196    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    1.9655   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    0.9507    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -1.7558   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -2.2055    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    2.2415    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -0.2749   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    1.4851    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -2.5530   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -2.0171    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.7601    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949   -2.2637    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    3.1032    2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    4.2808    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    4.1310    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    3.4856    2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    3.3641    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    4.5189    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -4.1515    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -4.5046    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629   -4.5925   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712   -2.3318    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872   -1.9816   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805   -3.5144    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316   -2.5830    3.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 23  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 39  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 28  3  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152924

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
108
98
30
169
64
160
129
190
138
54
62
165
106
72
146
86
187
202
89
81
131
156
24
68
17
77
195
76
192
143
174
139
58
71
45
79
183
74
199
196
133
203
42
67
60
102
82
182
59
56
38
197
109
173
172
103
47
125
88
69
159
155
114
19
85
2
154
185
127
120
95
52
55
166
93
188
70
178
104
90
34
151
96
124
22
78
26
153
32
36
115
48
73
181
97
132
100
91
118
162
205
11
53
135
65
186
75
57
9
204
184
28
46
61
147
157
12
31
18
161
122
180
168
134
163
25
126
15
142
13
105
51
110
144
50
148
5
189
130
107
94
194
152
66
83
158
4
8
63
136
121
177
101
140
112
170
149
41
44
84
171
111
39
27
137
14
23
20
198
119
16
179
117
150
33
3
123
164
191
43
10
201
116
175
29
145
113
40
7
167
6
87
37
92
21
128
176
49
35
193
200
99
80
141

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.45
10 0.09
11 0.09
12 0.06
13 0.2
14 0.57
15 0.12
16 -0.01
17 -0.14
18 -0.15
19 -0.14
2 -0.57
20 -0.15
21 0.36
22 0.36
23 -0.2
24 0.14
25 0.14
28 -0.18
3 -0.65
37 0.37
38 0.15
39 0.15
4 -0.65
5 -0.21
56 0.18
6 -0.21
7 -0.85
8 -0.55
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 8 donor
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
08B61DDC00000001

> <PUBCHEM_MMFF94_ENERGY>
49.6966

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17917147170858619060
10912923 1 18335428946122090580
11809386 21 18410292497585549705
12166972 35 18041285485828731421
12616971 3 18041567923626993952
12760667 363 18270972357534017687
12788726 201 18343585123154957947
12838862 33 17845081880250716521
14211702 104 18339925918514865454
14844126 61 18131624574239791431
15131766 46 17316234537530764996
15183329 4 18114184121137911110
15250474 111 18335138662035593362
1577012 14 18334582305025633628
17844677 252 17560805442042818420
18927931 339 18060429031498586725
19958102 18 16805610295393513746
20101258 96 17988652921238839385
21033648 29 16773792555205645608
21585481 151 18123746458312908274
22061861 79 16225768485205769924
23081809 10 18334300838554546068
23559900 14 18266171910751971149
23569914 152 15435334953154960778
3504750 166 17973433314173251256
4015057 19 17095816489999097908
4073 2 18271819986483300996
437815 12 18197787802880401231
484985 159 18336273422697279851
497634 4 18187089485289344253
5104073 3 18273215309525695712
5109719 28 17345467262970659368
531348 171 17531519871888933020
5326457 24 17967813860261796158
5364581 5 17560219415224854840
6371380 46 18341054112302846715

> <PUBCHEM_SHAPE_MULTIPOLES>
542.54
18.4
4.24
1.97
32.03
0.38
-0.08
13.2
-3.82
-5.72
-3.13
2.04
0.11
-4.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1088.215

> <PUBCHEM_SHAPE_VOLUME>
320.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
