68667
  -OEChem-04252410483D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.4587    1.4123    1.4957 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -2.3647   -0.8267 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -0.4314   -0.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    1.6278   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -0.0322   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.1016    0.5968 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.2055    0.1640    1.0308 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0562    1.3531    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -1.2719   -0.8559 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2417    1.2411   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    0.1816    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -0.1863   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -1.2896   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.1279   -0.7657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4161    2.7163    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571    1.3405    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.2647    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    0.5460   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    0.0798   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    1.0981   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -1.2924   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331    1.7875   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   -1.7526    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    2.6391   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -3.0757    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    2.5341    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -3.5305    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    0.2302    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -2.2324   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    1.8917   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    1.6272   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.5525    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    1.1399    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -0.2424   -2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865   -0.4030   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -1.3011   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -2.2343   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.7521   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    3.5416    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    2.8623    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    2.8127    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119    0.4213    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    2.1782    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    1.4318    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -2.1126    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -3.1488    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -2.5004    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    0.8476   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    1.7170   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -1.2077    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125    3.2948   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -3.6641    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739    3.0621    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -4.4917    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68667

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
63
241
82
106
108
22
211
201
98
133
215
174
72
205
210
229
213
195
240
224
109
231
157
219
235
180
141
139
40
24
244
87
101
239
140
32
136
233
105
110
113
165
127
112
181
142
132
137
178
57
202
199
179
232
223
122
164
34
91
104
216
97
192
227
36
115
12
48
123
190
120
177
111
160
236
206
153
14
185
242
234
237
41
47
21
150
243
73
46
96
103
200
58
184
100
208
135
78
145
89
162
238
80
203
152
92
39
230
68
218
125
28
221
134
171
38
148
4
129
156
67
144
173
217
69
131
154
143
193
59
189
188
220
172
23
151
198
49
121
159
149
53
51
124
226
83
169
126
168
204
138
95
130
197
79
222
99
167
45
212
182
5
93
94
155
55
19
147
128
117
74
194
52
75
119
209
191
71
50
161
114
70
84
65
29
186
228
214
20
61
7
163
107
25
1
11
64
102
86
60
90
42
187
35
76
27
118
146
77
88
54
15
44
225
170
26
158
81
183
66
18
196
116
176
10
17
166
13
16
207
8
56
175
85
3
62
37
31
6
9
33
30
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
14 0.28
17 0.27
18 0.66
19 0.7
2 -0.08
20 -0.14
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.11
27 -0.11
3 -0.43
4 -0.57
48 0.4
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.81
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 cation
3 8 15 16 hydrophobe
5 1 20 22 24 26 rings
5 2 21 23 25 27 rings
6 6 7 8 9 10 12 rings
6 6 7 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00010C3B00000002

> <PUBCHEM_MMFF94_ENERGY>
67.0416

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.092

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18194118753262000146
11370993 144 18409166576066545034
11405975 8 18410573964072455098
11552529 35 18339642359951307043
12107183 9 18120927313633065634
12403259 118 18268135625955907392
12553582 1 16660369181598572830
12633257 1 18263914454492393450
12788726 201 17915181217507717840
13135754 10 17460341990960565075
13140716 1 18410571764885734114
13224815 77 18131351942474123286
13583140 156 18201999983763704096
13631057 29 18118401980184536306
14178342 30 18187365471107861250
14251764 38 18340203102138570376
14468879 13 17917992750665747807
14790565 3 18121781621736930969
15238133 3 18198059184172003632
15357212 105 18195274275527485497
15788980 27 15213287656280191046
15806764 133 17845396451664499292
17809404 112 16629943478665773458
17844677 252 18201162160493633804
19377110 9 17386295414336095820
21033648 144 18411407410955915756
21033648 29 17775278395963732520
21864079 5 17989201586098703532
22393880 68 18411989065792220918
23557571 272 18339079397017642016
23559900 14 18270688554458517406
4015057 19 17988915652809055681
4073 2 18410011057411500706
4258327 124 18041855011994482189
5104073 3 18410849971724545050
5309563 4 17763181741045226763
633830 44 18273208682216493438
90127 26 17988648518748914268
9709674 26 18341892999917879743
9981440 41 17917986162112075343

> <PUBCHEM_SHAPE_MULTIPOLES>
540.76
11.96
3.57
1.6
4.37
1.21
0.08
-4.93
-0.94
-4.27
-1.2
0.22
0.21
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1137.725

> <PUBCHEM_SHAPE_VOLUME>
308

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$