53396328
  -OEChem-07212422523D

 58 60  0     0  0  0  0  0  0999 V2000
    6.0552    1.3221    2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300   -2.9075    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429    0.8836    0.9164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -2.1064   -0.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4745    2.6975   -1.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -0.4654    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.6511   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -0.0984    2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -1.7222    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    0.5736   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.1094    2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -1.8457   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -3.0881    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    1.0195    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -3.2372   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170    0.7729   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758    1.8215   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -0.5100   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -2.0357   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318    1.5871   -1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698   -0.7444   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287    0.3041   -2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107   -0.7524   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -0.5190    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    0.7143   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9400    1.0713    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830    1.5539   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6719    2.2405    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4033    3.0119   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.3761    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -1.5338   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.8200   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    0.1199    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -0.9536    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -1.6772    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -2.6166    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    0.3986   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    1.4528   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.3101    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    2.0046    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -0.9448   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -1.9070   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.9828    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -3.0255    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -3.3189   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -4.1475   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.3294   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941    2.8250   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -1.3342    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111    2.4035   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565   -1.7435   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950    0.1215   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -0.0333   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123   -1.2578    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329    0.4508    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663    1.3449   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4284    2.5388    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9465    3.9332   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 47  1  0  0  0  0
  5 27  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  2  0  0  0  0
 18 49  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  3  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53396328

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.3
11 0.3
14 0.54
15 0.3
16 0.09
17 -0.15
18 -0.15
19 0.62
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.14
24 -0.18
25 0.03
26 -0.15
27 0.16
28 -0.15
29 0.16
3 -0.66
4 -0.73
47 0.37
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 acceptor
6 16 17 18 20 21 22 rings
6 3 6 7 8 10 11 rings
6 5 25 26 27 28 29 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
032EC36800000001

> <PUBCHEM_MMFF94_ENERGY>
64.5433

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 244 18337401517537963747
10674148 151 18408039637500245026
10864689 126 18201715141944389369
11115154 58 18259991492359302844
11211813 128 11458422427906535896
11374522 79 12391510927999489637
11408170 132 18340774836466079316
11621639 336 18115587020254670260
1200032 147 18334857186911196835
12013929 112 18411991239182933942
12124843 1 17274809282398910769
14647877 103 18259701186475442573
14664723 55 18343305868829859441
14919807 6 18342748390490200222
14931854 50 17561081393654046681
14951699 99 18260542291522611107
15183329 4 17775292685642251066
15320295 40 11959730451975315123
15419008 91 17559664226403444146
15444296 121 17895761815453366635
15510800 12 9223219759649113647
1577012 14 18040430023011781762
15803439 3 16415190188123822343
16992727 255 18408327708739886492
19303781 99 9655277221945190361
20609170 45 18126010352326913334
21095123 293 17967818240796213717
21585481 104 18187939391536366012
21585482 111 18263078830610069205
21781055 127 18040708200608826160
21987483 16 10519695679816291574
22002106 203 10809643536450092449
22149856 69 13046213927851052358
23389318 12 11743832595382621514
23522609 53 17459190832256114942
2835447 4 8285936665214164108
2835820 33 8934995967708848166
3711267 37 17531246201020988388
406291 66 9727628415383473221
4144715 1 18050285070370245882
4461854 278 13190347850600816457
44880568 143 18197495336781446328
474113 269 16630255697851618302
5718773 13 9367341548973931307
5911458 16 17894916243118230941
59682541 35 12973885931293582103
6126387 218 11891325462300371287
6201320 221 16701192863607762278
6697151 62 15626223550496575362
9689198 14 18041002842678651979

> <PUBCHEM_SHAPE_MULTIPOLES>
570.12
32.52
3.38
1.82
19.26
1.39
0.38
-27.31
-10.67
7.42
-0.68
-3.57
-0.68
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1189.495

> <PUBCHEM_SHAPE_VOLUME>
318.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
