5281525
    alatis_inchified_mol

 42 41  0     1  0  0  0  0  0999 V2000
   -4.7308   -0.3255    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    2.8446    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    1.8589   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -2.2835   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -0.5121   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    0.4518    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -0.7123   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -1.1046    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.5411    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.9168    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -1.2495    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    0.2386   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    1.6632    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -1.7694    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528    0.4814   -0.3616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0093    1.7941   -0.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -0.2420    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -1.0514    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    3.7255    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.6672    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    3.0720    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    2.6453   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    2.1655   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    0.9633   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -2.0173   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -3.3750   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -1.8744   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -0.4421   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -1.5510   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -0.2707   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    1.1522    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -0.6262   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013   -0.8924    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   -1.9487    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -1.1714    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    0.5218    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -2.8334   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -2.0489    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.8916    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    1.0552    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.3345   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    2.4354   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  1  2  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  2  0  0  0  0
  9 36  1  0  0  0  0
 10  7  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  2  0  0  0  0
 11 39  1  0  0  0  0
 12  8  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 16 42  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
5281525

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
116
316
211
172
311
258
76
234
210
3
146
251
302
269
68
306
65
318
100
271
152
22
169
222
308
130
261
137
201
24
294
41
284
167
77
72
188
296
16
119
123
135
217
63
220
176
310
66
278
15
156
241
107
106
53
124
250
185
290
265
92
59
214
313
128
286
202
183
282
246
140
165
55
219
54
274
50
80
289
96
203
46
162
191
171
143
175
18
267
132
8
126
288
300
194
47
110
56
114
212
298
309
248
6
147
125
242
12
225
13
131
178
180
221
204
28
228
208
58
266
102
150
134
237
109
270
159
275
122
216
259
317
94
113
280
62
206
253
5
45
32
173
86
127
38
87
192
99
187
42
193
142
84
224
7
90
117
158
230
279
301
139
49
260
43
120
264
23
209
73
170
81
160
200
207
272
39
182
105
268
82
319
244
74
83
121
35
168
181
98
235
231
291
138
227
71
118
166
236
93
141
2
31
14
262
163
60
67
29
51
218
256
177
44
136
97
226
30
115
199
161
315
145
249
85
232
297
104
179
37
20
213
195
151
112
144
287
9
293
149
103
69
174
186
277
129
189
17
148
314
233
64
281
299
154
285
215
276
108
255
101
91
10
223
40
79
196
184
88
197
25
4
164
305
243
240
283
70
21
61
252
295
303
257
19
254
239
273
238
292
57
263
36
26
52
157
11
133
78
95
155
89
307
27
190
198
312
111
229
33
304
75
153
205
247
48
245
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.14
11 0.14
12 -0.29
13 -0.28
14 -0.3
15 0.14
16 0.14
2 0.42
21 0.15
27 0.15
33 0.4
34 0.15
35 0.15
36 0.15
4 0.14
5 -0.29
6 -0.28
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 14 hydrophobe
3 13 15 16 hydrophobe
4 6 7 10 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005096F500000001

> <PUBCHEM_MMFF94_ENERGY>
20.9782

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17603599512141788395
11615756 256 18260276234740255045
11615756 56 18113610166676177244
11615757 297 18343025467151302635
12507557 5 18336819793253654938
13134695 92 18265882571974530030
13583140 156 17023166233054346563
14026960 21 18334863865220928779
15775835 57 18341896358993683732
17834072 33 18273213115155661227
18186145 218 18201999928045017766
19752476 56 17346322660603157880
20606313 2 18339357462154420362
20671657 1 18412823616455103306
21524375 3 18338231690927876042
21639500 275 18341041986602698648
23557571 272 16877941612403152047
23559900 14 15936687060746831539
3060560 45 18131070386136095214
44154327 71 18042699462145486044
474 4 18412544327231624707
49207404 50 18115320006204985049
6333272 397 17967818274949840099
7832392 63 17839187307317400696

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.12
2.71
1.32
6.37
0.65
0.31
1.89
-1.03
-2.87
0.19
0.55
0.07
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.11

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
