53465633
  -OEChem-04162413453D

 53 55  0     0  0  0  0  0  0999 V2000
   -2.1391   -1.0008    1.3182 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -0.3625    2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191   -1.8570    1.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -1.8239    0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    2.3077   -0.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.6089    0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -2.8065    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605   -2.4118   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -4.0536   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -3.5014   -1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    0.2745    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    1.3206   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    0.2390    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    1.4497   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -0.5098    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    0.7760    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.8323   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    1.6991   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138    1.2368   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    0.8592   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    2.1649    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    0.9839   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    2.2896    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    2.2399   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -1.6346   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144   -0.3206    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -2.3837   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -3.0297    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -2.8499   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -1.6615   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -4.6287   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -4.7056    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -4.2592   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529   -3.0666   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730   -0.5527    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993   -0.8118    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468    1.5768    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416    1.0805   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    2.6753    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    2.0911   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972    1.2294   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    0.3784    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.3034   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    2.6330    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    0.5200   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    2.8481    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    3.0413   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487   -1.8779   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670   -2.5502   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444   -1.3648   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060    0.4649    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241   -1.2435    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755   -0.0349   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  2  0  0  0  0
 13 35  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53465633

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.45
11 -0.01
12 0.31
13 -0.15
16 0.27
17 0.41
18 -0.14
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.16
3 -0.65
35 0.15
4 -0.85
41 0.15
42 0.36
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.62
6 -0.9
7 0.36
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 15 25 26 hydrophobe
5 4 7 8 9 10 rings
6 14 18 20 21 22 23 rings
6 5 11 12 13 19 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
032FD22100000003

> <PUBCHEM_MMFF94_ENERGY>
53.5926

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.688

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18269817861867365983
107951 10 17676490514682108507
11135609 149 16907465956125477927
11524674 6 18343577421967470686
11578080 2 17413586491465844921
12422481 6 18193024662463266019
12596602 18 13110960903941888908
12633257 1 17700999852709225624
12643181 29 18409444761968796930
13004483 165 17622999514635860831
13402501 40 18338800014191229414
13583140 156 17558261296537241800
14028597 1 17702676441076306505
14114207 22 18189606142798920278
14659021 117 17975963577890782242
14866123 147 18339637940282545791
15664445 248 17040063249009377373
17859628 97 18408322172632556570
20621476 51 18128532867928605702
20721686 146 14563637792758107071
21344244 246 18270391694993556519
21703447 108 17552906734991587168
21781055 127 18125467248584150109
23419403 2 17323851761578300273
23559900 14 18260827137722433024
23728640 28 18337392755039768867
3298306 158 18263081033030830463
3383291 50 18413387631123077546
338550 245 18261116287973617046
38695281 34 18340483345013152317
4015057 19 18129364042473562232
4017518 198 18272368634180634342
404807 14 16834331446092820174
44062 13 18337111258566901938
484985 159 18263067959130016854
513202 73 18117004479874110139
5265222 85 18334586775917764492
532947 4 18197783197731214694
5364581 5 18052522551396424024
559249 180 18260544502919266904
6138700 20 18336546014784491809
70251023 43 17689712382635104835

> <PUBCHEM_SHAPE_MULTIPOLES>
512.24
12.71
4.02
1.37
27.91
4.09
-0.29
-1.22
-0.92
-2.72
1.11
-0.97
0.49
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1064.187

> <PUBCHEM_SHAPE_VOLUME>
293

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$