14228
-OEChem-10042218543D
44 43 0 0 0 0 0 0 0999 V2000
-1.2115 -0.1421 0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 1.8396 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 -0.4892 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 0.2918 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4575 0.4546 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1843 -0.6496 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9490 0.3167 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 -0.2983 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6012 -0.4000 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1476 -0.6353 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4987 0.1296 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 0.5877 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4960 0.0805 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0764 0.6176 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6990 -0.8034 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6529 -0.9000 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -1.1120 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 -1.1645 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0269 0.9289 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0132 0.9543 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4795 1.1227 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5304 1.0965 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1372 -1.3242 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1481 -1.2747 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0238 1.0222 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9983 0.9116 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5014 -1.0936 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 -1.0174 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 -0.9549 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -0.9117 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 -1.2154 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 -1.3544 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5317 0.7683 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5629 0.7878 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5015 1.2511 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4704 1.1892 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5702 0.6159 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5729 0.8269 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7137 -1.4365 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6820 -1.4522 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6281 -0.2253 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6077 -0.3692 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6206 -1.6453 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6238 -1.4251 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14228
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
316
164
52
177
38
505
292
8
73
493
4
60
329
66
15
521
34
440
30
196
55
24
517
284
474
262
539
2
462
144
28
205
253
5
358
245
234
25
208
216
364
62
37
298
522
3
54
163
280
117
221
479
17
261
175
506
12
232
16
9
46
540
203
481
193
396
13
545
10
490
127
401
133
105
498
497
115
227
323
101
471
286
420
152
350
256
47
388
77
134
110
282
248
421
394
355
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.28
14 0.66
2 -0.57
8 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
3 3 5 8 hydrophobe
3 4 6 11 hydrophobe
4 7 9 10 13 hydrophobe
> <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>
0000379400000001
> <PUBCHEM_MMFF94_ENERGY>
-0.7146
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462
> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 16773794809604260578
11315181 36 18413111675901587185
11638347 137 15770063813510062822
12091667 2 17675926487224638673
13885169 127 18411700950780265649
13968360 50 15936403421269907458
14123256 10 17967813842606841938
14251764 18 17988928863880168209
14251764 46 16950564380844805403
14729087 3 10519993651873298347
155225 1 8790882986930028382
15690457 1 18343862225275017934
15716309 27 17775564247343286486
17834076 25 18409730659732946956
18006028 8 18272932721556167505
20735858 18 16773798095169742412
21150785 3 16153707621980428335
21267235 1 18411702088403228185
21315763 28 18410012134715380620
22224240 67 16415757531195387590
23035841 295 18412825789276109842
232437 2 18410856563935192110
23521765 1 18341894090849933798
246663 6 18413110562777108855
28498 318 18409165493745329583
33684 2 18040433287318613562
4325135 7 17967814946476818654
59682541 35 17632292401976911634
67123 10 18410575101842948102
8209 1 18410292510174753486
> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
28.41
1.02
0.61
0.59
0.21
0
-9.27
0.4
0.09
0
0
-0.01
0.04
> <PUBCHEM_SHAPE_SELFOVERLAP>
576.116
> <PUBCHEM_SHAPE_VOLUME>
203.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$