5338463
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -3.1585    0.6101   -0.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -0.4442    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -0.8039   -0.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1197    0.8155    0.5940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7153   -1.3607    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    1.5044   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    1.4175    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    2.1273   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584   -1.2621   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    1.1779   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    0.5356    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.3315   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305   -1.0099   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -1.6798    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -1.9593   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -1.0254   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296    1.4348    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041   -1.3389    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -2.3742    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    2.1769   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    2.7727    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    2.7993   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080   -0.9776   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -0.7800   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918   -2.3469   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.5827   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    1.7826   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.5867    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    0.8921    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.5068    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    0.9032    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -0.9610    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -2.3539    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685   -2.2638    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107   -2.6453   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -2.5528   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -1.4690   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  6  0  0  0
  4  6  1  0  0  0  0
  4 17  1  1  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5338463

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
369
322
49
45
486
452
281
310
249
187
324
9
236
535
5
409
47
155
6
413
350
343
7
444
150
498
260
267
193
466
238
117
371
16
92
515
463
189
302
15
446
42
255
349
40
29
464
416
257
306
530
377
274
459
28
27
496
269
425
69
296
312
326
220
10
272
248
23
454
120
266
247
12
233
485
44
273
100
107
299
36
243
347
84
246
90
51
144
63
17
305
175
365
407
450
54
152
194
162
38
317
154
405
211
79
46
76
30
278
318
203
106
393
14
88
533
323
338
39
138
360
73
50
22
2
361
206
108
147
398
3
282
366
95
103
113
319
263
169
21
232
363

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
2 -0.56
20 0.15
3 0.28
31 0.15
4 0.7
5 0.28
6 -0.29
7 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 13 14 15 hydrophobe
4 7 8 10 12 hydrophobe
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0051755F00000142

>  <PUBCHEM_MMFF94_ENERGY>
26.3147

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.559

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18413106139435593147
11137873 295 18334301959081697393
11615756 256 8718833097540884838
11715629 250 11170783649018660148
11769659 78 18412826876092850264
12553582 1 18340506515955551656
12824470 246 18131074826704549969
13897977 13 10592043561739759219
14123260 362 12685084870031256245
14251705 54 18343029852228911998
14251717 144 18412262865177063974
14350558 41 18342742914111549908
14848160 33 18408326604943990318
17834072 14 18335978701603136336
1798214 20 18410007749590415534
1798214 55 8718822072629023846
18186145 218 16515409577034897632
20233049 118 13479123636185735748
20626108 58 18338222817525364746
20645477 70 18336829813443933357
20671657 53 18260265243813235244
21354914 74 18410012139442435910
21452121 199 18411411822045376192
21524375 3 9439109919677081612
22485316 2 18272369784535094753
22646028 28 18341896294157659246
23402539 116 18188485758230920042
23559900 14 18337948008196011664
251288 83 16415473895992401946
2637199 183 8718540653729299010
474 4 10447920676729041955
5262128 65 18188220865505832076
59391676 29 18343303677784037134
76465 3 18337101281431888706
9882013 296 13326845634740044434

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.05
2.23
1.23
2.37
0.01
0.09
5.16
-1.33
-1.12
-0.32
-0.15
0.19
-0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
580.031

>  <PUBCHEM_SHAPE_VOLUME>
179.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
