6542
  -OEChem-04192416383D

 40 39  0     0  0  0  0  0  0999 V2000
    0.7087   -1.6700    1.3289 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    0.0302    0.9750 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.9559   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -0.3832    0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    0.7789    2.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -0.3423    0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -0.8373    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.0883    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -0.6001   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -1.0584    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466    1.6051    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -2.0813   -1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    2.1362   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.0956   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    2.8214   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -1.3477   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -0.1609   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -1.8130   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    1.6751   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    1.2802    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -0.0305   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -0.3200   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -1.7996    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -0.1447    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633    1.7083   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420    0.9644    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245    2.6041    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -2.4073   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -2.7060   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336   -2.2875   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    2.7984    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    1.8865   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -2.0505   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   -0.5160   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    3.7415   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    3.0656   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    2.1590   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -1.9001   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -1.9196   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472   -0.4015   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  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
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6542

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
34
235
53
444
29
363
144
228
471
293
36
6
341
90
150
224
107
374
348
73
302
26
23
424
16
65
257
247
3
182
119
321
12
28
255
383
222
373
286
407
230
483
115
324
449
20
126
173
315
14
264
22
190
2
482
1
124
13
307
259
61
234
409
108
128
171
43
217
438
446
40
303
167
10
211
291
41
157
193
39
313
421
18
366
205
87
237
213
294
64
35
273
329
9
297
27
355
495
42
72
149
24
160
425
354
5
361
468
180
246
100
395
21
239
248
310
135
189
113
7
4
427
67
86
191
318

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.48
10 0.23
13 0.28
14 0.28
2 1.49
3 -0.55
4 -0.55
5 -0.7
6 -0.81
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
1 6 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000198E00000022

> <PUBCHEM_MMFF94_ENERGY>
9.0246

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16660373592888669049
12553582 1 17968091984615259749
12596599 1 18337660992890174967
13583140 156 16630227195462048264
14250199 8 18261953067513711317
17041 50 18186522133052160822
17834072 14 16271649979618791322
18186145 218 18041276651386444745
192875 21 17898543579597196801
20600515 1 18260820527856851048
21639500 275 17677311927330461635
22620623 9 18123482587720497340
23402539 116 18334863771248879318
23557571 272 17988062496415866947
23559900 14 17203037509432783210
23598291 2 18410014359961984605
3060560 45 18115571751397577354
5262128 65 18337398256549854015
633830 44 18260830418918236523
74978 22 18040997400965533715
7832392 63 18338792317467384193

> <PUBCHEM_SHAPE_MULTIPOLES>
314.38
8.31
2.6
1.83
1.29
1.61
-0.18
-1.66
3.23
-0.07
0.97
-0.55
-0.33
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.339

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$