5956805
 OpenBabel05082101313D

 39 38  0  0  0  0  0  0  0  0999 V2000
    1.2794    0.0186    1.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    1.7039    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -0.0741   -1.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.4534   -1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    0.0055   -1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    1.6766   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -0.4667   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.7522    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034    3.0402    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -1.5597    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    0.8854    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -2.5440    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -1.8722    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -0.4815    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.5582    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -0.8472   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -2.2485   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    2.1020   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    1.7618   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -0.0360   -2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -0.6492   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851    0.1616   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -0.2197   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    3.1409    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    3.7974   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    3.2808    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    1.9070    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    0.5367    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -3.5584   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -2.3690   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -2.5162    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   -1.8998    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081   -1.1286    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -2.8471    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124   -0.1270    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -1.4010    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -2.3734   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -2.9672   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -2.4241    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5956805

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
12
333
281
108
531
216
56
148
497
2
324
11
299
3
85
184
28
430
15
323
397
13
81
138
319
49
59
242
102
349
9
247
160
312
304
445
125
465
426
289
187
104
267
543
457
53
93
17
336
258
36
189
526
332
506
238
25
454
232
392
436
37
5
367
186
270
116
166
296
57
79
72
212
512
366
539
372
170
70
7
217
301
456
113
538
221
16
475
290
4
190
449
10
479
174
68
22
34
179
52
27
23
124
76
535
326
244
8
440
150
158
268
368
61
353
122
220
69
18
498
263
554
199
278
45
47
94
204
64
437
117
378
345
32
105
420
279
38
50
234
226
98
285
156
206
41
42
44
1
422

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.28
11 0.42
12 0.14
13 0.14
14 0.12
15 0.66
16 0.45
17 0.06
2 -0.57
22 0.15
23 0.15
3 -0.57
4 0.14
5 0.14
6 -0.28
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 anion
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 10 12 13 hydrophobe
4 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
005AE4C500000119

>  <PUBCHEM_MMFF94_ENERGY>
20.7922

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17054468088257463843
107951 10 18051692140579899733
11543360 7 17749109980747266892
12596599 1 17967812704730704924
12633257 1 16128383713451512891
12670546 177 18113059346295923588
12892183 10 12175609698912929724
13135754 10 18265637432536980745
14251732 17 17131007390764553361
14251740 79 18262807263437127578
14251757 5 17895766208551185635
14251764 30 18115603680617226547
19766037 51 18341611542215827751
20693207 138 18411696591177281932
20871999 31 18186802469630390364
21095088 737 15719689752254282188
21713013 43 18187079550813417854
221490 88 18341891892428058616
23557571 272 18261664973882082504
238078 22 18040719203412736777
328317 168 11169907320871311827
4921388 177 18335985246663920517
5352402 22 17846786242646169255
9862886 166 18410572877931441490

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
9.33
2.86
1.54
7.13
0.21
-0.21
-6.59
-1.69
-1.83
0.21
-0.27
0.09
1.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.788

>  <PUBCHEM_SHAPE_VOLUME>
203.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
