72943187
  -OEChem-06202408573D

 48 50  0     0  0  0  0  0  0999 V2000
    4.1493    1.9141   -0.1970 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    2.8752   -1.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    2.2273    0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    3.6119    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    2.7091    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -2.2187   -0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -2.4579   -0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    0.4020   -1.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    1.3781    0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -1.1874   -0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -2.5475   -0.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -1.5099    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -1.3782    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -0.6340   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -0.5100   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -1.7581    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.9972   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    0.0168    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -2.6341    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -2.7582    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -3.1478   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.9152    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -4.6000   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    1.5184    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    2.5757    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    4.9244    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    5.9464    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    0.3476   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    0.7997    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -3.4222    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -3.6388    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    0.0901   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -1.7515   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791   -1.2332    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196   -2.9319    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    1.4112   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -4.8751   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -4.9196    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -5.1543   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    2.4374    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568    0.7838    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    1.1511    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    5.0191    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    5.0863   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    5.7857    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    6.9629    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    5.8517   -0.7231 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  8  1  0  0  0  0
  1 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 22  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72943187

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
258
240
68
183
109
93
212
135
59
136
245
144
28
236
55
110
97
132
69
92
241
121
11
27
180
133
65
111
230
21
155
217
30
165
52
210
268
72
146
260
5
150
145
223
88
175
142
273
271
123
6
287
34
160
29
243
185
33
246
186
75
225
255
279
18
3
238
58
79
162
100
119
89
57
46
237
199
66
209
220
131
42
12
189
257
63
194
53
173
276
261
200
239
122
67
235
214
283
17
281
120
80
274
38
82
125
216
289
153
9
105
270
41
22
290
116
247
163
248
31
76
106
108
19
272
64
232
61
215
193
56
251
184
86
174
166
10
275
70
282
288
218
24
50
13
95
191
7
157
196
195
35
178
25
43
205
8
203
177
23
139
26
197
37
204
152
49
90
280
259
83
126
36
170
267
87
94
134
39
129
140
234
250
172
171
47
127
143
130
91
103
213
285
167
161
138
229
128
45
233
51
253
182
252
201
151
256
148
48
168
269
15
179
249
107
101
104
187
265
154
286
60
224
62
242
99
208
222
2
188
206
159
176
85
4
115
73
164
278
190
244
16
54
277
147
198
156
158
263
226
284
264
118
84
181
14
219
266
44
32
192
98
96
231
113
221
211
137
71
169
141
20
40
112
262
124
202
149
102
78
74
228
227
114
77
254
81
117
207

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.33
10 -0.34
11 -0.34
12 0.09
13 0.35
14 0.2
15 -0.15
16 -0.14
17 0.14
18 0.15
19 -0.14
2 -0.65
20 -0.15
21 -0.15
22 0.01
23 0.14
24 0.18
25 0.11
26 0.78
27 0.28
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.42
37 0.37
4 -0.43
5 -0.57
6 0.51
7 -0.65
8 -0.76
9 -0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 6 10 17 cation
3 6 11 22 cation
5 6 10 11 17 22 rings
6 12 14 15 16 20 21 rings
6 6 7 13 17 18 19 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>
15

> <PUBCHEM_CONFORMER_ID>
0459065300000001

> <PUBCHEM_MMFF94_ENERGY>
73.3581

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18339078319625292759
10439779 11 18122894344783544256
10670039 82 18263658419208597940
1100329 8 18050566244878262240
11578080 2 17604684738666244151
12107183 9 17758390778088624866
12403260 363 18334852836309622962
12788726 201 18262512705794393609
12925494 130 18267858389637541120
13140716 1 18336552702597945171
13402501 40 17982168134849370184
1361 2 17474386254181023849
138480 1 16032956691344682917
14251764 38 18408886239799759736
14725015 67 18197205069975481048
14787075 74 17972594669599485342
14790565 3 18195532481077638089
15961568 22 18124038094353455492
17492 89 18410856555862793886
19427546 62 17617381680670913521
19611394 137 17177719330163614930
19930381 70 18050001400427544929
20715895 44 17835797495868537696
21792934 111 18410285926686617651
22393880 68 18341341002895921924
23558518 356 18334298643266750656
23559900 14 18341323440495573746
24771750 20 17324647073441332167
350125 39 18408886235394009526
392239 28 18193279808783925986
4144715 1 18410296870448319794
469060 322 18194975268430170896
5104073 3 18335422408454269122
5309563 4 17979918529483910837
532947 4 17475795828361931145
6058803 2 18187646852102258778
6371009 1 17976805502923698357
653340 110 18411976975290743920
7097593 13 17900252014403491778
9777508 108 18339355249829888904

> <PUBCHEM_SHAPE_MULTIPOLES>
526.71
11.04
7.25
0.76
7.74
7.38
0
2.91
0.06
-10.69
0.37
0.68
0.14
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.96

> <PUBCHEM_SHAPE_VOLUME>
298.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
