529481
 OpenBabel05082101313D

 30 29  0  0  1  0  0  0  0  0999 V2000
    0.2104   -1.1684   -1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    1.0695    1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    1.8143   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    1.1809   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    1.1003    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -0.5113    0.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1057   -0.2527   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -0.3580    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -2.0079    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    0.2502    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -1.0608    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -0.0561   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    1.8450    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    2.8576   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    1.1924   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    1.7603   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.1502   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    1.6261    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -0.1842    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.9780   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -0.4321    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -2.2142    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -2.4278   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -2.5537    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -1.0523   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -2.1040    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -0.5729    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -0.0084   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.0439   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157    0.6893   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  1  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
529481

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
272
1295
426
170
1087
1223
308
30
520
854
936
4
478
1216
957
1364
337
1397
196
1030
544
449
415
686
1159
25
1149
126
286
429
940
1255
658
7
1157
394
118
1337
237
358
853
98
86
1252
195
964
1265
33
1144
1292
1032
490
732
1398
53
1090
208
28
22
1206
1272
1205
171
3
750
59
946
968
436
584
466
1390
818
18
1160
831
205
344
31
744
11
244
812
787
632
820
496
717
906
891
753
114
65
307
595
1050
421
655
1264
1020
1301
1270
6
848
81
345
1133
275
782
896
319
617
291
1061
96
829
873
1078
248
116
623
1012
651
46
733
997
189
781
13
1359
1122
269
309
593
687
1194
1247
757
282
1085
279
1174
741
350
1377
571
5
1095
659
620
650
111
1176
231
1200
35
58
720
1282
151
838
47
573
463
225
230
270
300
76
281
191
504
105
492
931
965
412
166
374
587
227
683
262
271
553
698
654
127
2
357
354
511
292
360
396
904
51
657
179
198
1059
132
705
948
8
90
213
537
313
32
349
109
20
722
1389
304
40
85
431
736
908
924
202
163
483
143
378
542
769
385
589
1376
70
333
229
265
239
1017
643
257
220
203

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
10 0.45
12 0.06
2 -0.57
4 0.06
6 0.12
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 6 anion
1 9 hydrophobe
4 3 4 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
000814490000050F

>  <PUBCHEM_MMFF94_ENERGY>
22.8865

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
13571099 52 16558475184015327265
14128692 85 12974186089129889657
14993402 34 18408881836793311758
15076042 46 18271529800653537234
16945 1 18409453561428176704
17834069 15 18261110742501047869
18511873 20 18259701185742252040
20711983 138 16081079355590661744
207724 885 18260268555264604088
20820808 20 11024108737253234756
21922407 69 16884152985015753429
23402539 116 18130495388941287453
23552423 10 17754464765182451020
5084963 1 18341039783458653049
57812782 119 16200146595054291192

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.69
1.78
1.23
1.04
0.15
0.22
0.63
-1.28
0.51
-0.09
-0.38
-0.03
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.283

>  <PUBCHEM_SHAPE_VOLUME>
146.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
