73755084
  -OEChem-06042102523D

 61 64  0     1  0  0  0  0  0999 V2000
    5.8232   -0.4773   -0.5751 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    0.3069   -0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    1.1298   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650    0.4710    0.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005   -1.7276    0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392   -0.4801   -2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -0.2204    0.5343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2390    0.9914    0.4954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5905    0.6679   -0.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2781   -0.6015    0.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1085    0.1359    1.2226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7283    1.3985    0.5373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9750   -1.4436    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -1.7828    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    2.2297   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -0.8872   -0.7138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5329    0.4370   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    2.5810    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -1.0296    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -0.4845   -2.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    1.1063   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -0.3721    1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    0.4171    2.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -1.3130   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -0.0665   -0.9297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6201   -0.0990   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965   -0.8874   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.4893   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    1.2583    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    1.5363   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    1.7215    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -1.2782    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -2.3258    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -2.1258   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -2.6427    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    3.0885   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    2.0783   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -1.9514   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -0.0349   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    1.3853   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    3.4263   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.9374    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -1.9507    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -0.7878    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    0.0102   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -1.3722   -2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.8974   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    2.0056   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    0.5139    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -0.2200    2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865   -1.2346    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -0.4877    3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    1.1815    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    0.7654    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640   -2.1267   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -1.6797   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -0.2746   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8392   -1.5505    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   -1.4680   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7395   -0.2039   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8921    0.1505    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 25  1  0  0  0  0
  3 26  2  0  0  0  0
  4 61  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73755084

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
150
131
117
125
145
45
30
144
154
72
199
232
229
189
151
197
137
174
141
136
130
114
127
92
245
180
46
124
217
31
129
84
219
68
221
161
244
191
126
78
75
209
192
60
240
176
69
182
29
50
61
99
107
81
19
65
233
175
248
77
101
212
231
243
120
27
109
163
57
202
169
143
218
37
195
66
123
215
112
16
198
76
56
71
230
249
26
111
96
242
236
90
51
148
234
86
70
93
225
246
91
54
187
18
228
227
42
43
223
89
166
178
98
220
134
24
121
194
238
33
226
181
103
157
35
80
185
152
38
17
168
104
210
106
183
53
133
159
59
102
13
79
105
158
142
7
23
184
190
49
167
28
205
177
52
239
155
118
156
87
186
237
211
206
44
64
36
39
235
58
63
214
147
115
207
146
83
122
8
110
113
247
208
97
138
153
74
201
222
48
3
100
94
12
25
171
241
32
196
85
170
200
73
67
82
172
4
20
22
119
132
160
88
6
188
149
40
108
224
213
135
2
95
116
193
47
5
173
128
62
165
14
9
55
140
204
162
21
11
139
15
41
164
34
10
203
179
216

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 1.67
16 0.06
2 -0.46
25 0.28
26 0.45
27 0.06
3 -0.57
4 -0.68
5 -0.65
6 -0.65
61 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
4 1 4 5 6 anion
5 9 10 16 17 20 rings
6 11 12 19 21 24 25 rings
6 7 8 11 12 15 18 rings
6 7 8 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
046569CC00000001

> <PUBCHEM_MMFF94_ENERGY>
80.0707

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.966

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17385723591280973195
10366900 7 17240473741770557081
106641 1 10159688110497314005
10670039 82 17240472586049990541
11315181 36 16917351454204859506
11796584 16 16343703266179016415
12011746 2 18113333129149594087
12516196 113 18060136548684141616
12553582 1 18411133632380523753
12596602 18 13830132767598231190
12788726 201 18267017267695287977
13288520 33 16845574214457806159
13544653 18 17561370569559865864
13583140 156 14333126325991473985
13685833 64 17561084721921612007
13911987 19 18189356678824740286
14251751 18 16271921662186242167
14251752 14 18339357470591354861
14341114 176 12679461989263477750
14341114 328 12685084900117269029
14840074 17 17846784001100398710
14955137 171 12463570712386237970
15183329 4 16660362563460047238
15527383 91 14548731816140399114
17349148 13 18336554837449041116
17492 89 16413206780636829519
1813 80 17560533849595873916
18186145 218 18262219119669186717
18335252 98 15068627085242168105
19784866 140 18333730195665545688
19784866 240 16988848293318360647
200 152 18272653441681869108
21033648 29 13840843205307098804
21267235 1 18411420644456275947
21403212 168 8070035445645465924
21637258 2 16845570890200630998
21792961 116 17748833994818213346
221357 26 18334008393788015917
22224240 67 8286198331890784133
23402539 116 18411421678968628172
23559900 14 18340480179021186873
23622692 88 14261348059220092832
25147074 1 17970342612055900120
2838139 119 14129055933031944222
3004659 81 18187363238035986908
3009799 131 18409447003572382324
339767 52 15769774662857166279
347723 3 17676205771330250024
3545911 37 16153706522753754111
3633792 109 17131545073277938329
392239 28 11675175717858089037
4340502 62 11169911663557982073
46194498 28 17894631478222490924
474 4 12107789596834146455
5104073 3 14188723216816021023
59755656 215 17385722478536336106
59755656 520 12324242788641117001
6669772 16 18190171481492233752

> <PUBCHEM_SHAPE_MULTIPOLES>
530.15
14.29
1.79
1.74
6.22
0.65
0.32
-4.33
-5.89
0.35
0.21
-0.05
-0.09
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1106.909

> <PUBCHEM_SHAPE_VOLUME>
304.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
