4049
  -OEChem-04162415203D

 30 29  0     1  0  0  0  0  0999 V2000
   -0.2142   -0.8440    1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    0.6092   -1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    1.5473    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -1.8143   -0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    1.3098    0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    0.3703   -0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.4930    0.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1779    0.2476   -0.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4053    0.3336   -0.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4240   -0.5918    0.1917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7032   -0.4283    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429    0.1229   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -0.3693   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.4228   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    1.1738    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.6001   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.8408    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -0.6497    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -1.3782   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    0.3799   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960   -0.5218    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -0.0345    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.2117   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    0.6174   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    1.3262    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -2.3427   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -1.2862   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580    0.2509   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -0.6258    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    1.0569    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4049

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
18
526
326
450
247
492
221
56
4
364
2
478
93
9
240
353
510
1
503
220
162
457
44
342
266
412
576
242
58
590
421
595
32
19
542
593
334
561
441
419
574
233
545
128
525
404
35
498
10
458
217
585
303
243
528
282
405
501
291
355
270
156
122
497
171
63
84
452
276
483
269
470
518
315
350
253
11
108
347
39
540
440
322
374
416
424
327
34
455
111
377
527
514
273
218
346
16
87
389
515
316
411
134
67
5
398
135
267
387
534
292
517
356
265
567
437
13
215
548
535
556
53
546
280
317
107
133
149
6
430
3
145
125
161
194
203
113
433
45
283
89
119
104
192
46
476
71
48
465
361
33
68
138
558
183
461
164
219
7
598
284
49
105
72
474
73
541
232
102
337
257
229
207
98
8
606
17
224
210
236
241
64
312
479
248
467
300
43
169
65
123
338
330
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.27
12 0.28
13 0.27
2 -0.68
22 0.4
23 0.4
24 0.36
25 0.4
26 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.9
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 cation
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000FD100000012

> <PUBCHEM_MMFF94_ENERGY>
25.0651

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 13695586641934558316
11062470 55 18410854377801677975
11401426 45 17822285803933200661
124424 183 14129060305092392757
12616999 72 15769781264322107460
13922767 16 17385441046361507997
14123238 8 18260546744955206711
14252887 29 18261398827469324459
14325111 11 18340206293283011653
14993402 34 17095249107164056134
15048467 5 16917071070677466993
15310529 11 17917707963857548124
17834076 25 18335139812711866556
18186145 218 17967817102745404543
18511873 20 12107786306694103176
190213 19 18260832592435458463
20279233 1 17967540068469680427
20281475 54 16630237044149073415
20645477 70 18271244915378517351
22485316 2 18202279208784109263
23402539 116 18261664956512010343
23402655 69 17967524645943487271
23557571 272 17775012253846662601
449060 62 17988641934564322344
57426455 114 14201398308823422489
57812782 119 17894632552143662229
69090 78 18408600379165606475

> <PUBCHEM_SHAPE_MULTIPOLES>
233.21
8.08
1.21
0.94
5.73
0.05
-0.01
-0.25
-0.14
-0.65
0.06
-0.29
0
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.836

> <PUBCHEM_SHAPE_VOLUME>
146

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$