44153717
 OpenBabel05082101323D

 36 36  0  0  1  0  0  0  0  0999 V2000
    2.2155    0.9746   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -1.2886   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -0.4806   -0.3309 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7457   -0.1588   -0.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4847    0.8246   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.5975    0.4694 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4042   -0.9046    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -1.2896    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    0.7377    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    1.0420   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -0.2302    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -0.0065   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216   -1.1187   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698    1.3013    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -1.1238   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.0900   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    1.1652   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    1.6368    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    1.0746    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -1.4125    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -1.1997    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -0.7067    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -1.6260    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -2.2176    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    1.7477    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    0.4606    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    0.6131   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    0.7542   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    2.1302   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -1.2409    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373   -0.8447   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716   -2.0572   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7503   -1.3110    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6320    1.1679    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    2.0885    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    1.6649   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  6  0  0  0
  4 16  1  6  0  0  0
  5  9  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 10  1  0  0  0  0
  6 19  1  1  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44153717

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
248
274
630
441
331
405
367
376
10
345
85
454
327
108
427
554
95
550
512
425
616
521
168
219
450
216
90
238
620
37
196
474
465
4
360
341
188
542
80
529
371
253
173
183
384
502
614
430
142
123
265
365
195
566
15
16
356
107
152
186
306
52
97
517
401
3
40
222
145
288
20
394
277
364
230
254
75
290
14
329
353
83
314
5
159
338
189
410
58
272
34
522
46
157
113
66
574
581
2
473
316
580
280
44
82
84
21
25
551
31
187
204
514
486
291
8
36
104
418
448
74
605
129
323
399
455
48
102
372
461
333
431
348
478
284
317
130
12
103
387
89
38
194
447
513
153
264
200
631
54
27
622
398
24
223
162
60
111
214
492
99
28
81
208
273
475
343
160
369
177
17
121
61
206
127
43
49
22
266
488
9
59
211
285

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.28
13 0.14
14 0.14
2 -0.56
30 0.15
4 0.56
6 0.28
7 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 12 13 14 hydrophobe
4 3 5 9 11 hydrophobe
5 1 2 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
02A1BB7500000112

>  <PUBCHEM_MMFF94_ENERGY>
33.4696

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335699404565650613
10912923 1 18410009931760700185
11062470 55 17894069606453657017
11401426 45 18187080659410826181
11615757 297 16845294968526957057
11806522 49 18412260679444554189
124424 183 13984661464749649205
12616999 72 17132121238555352054
13167823 11 18411415103331720847
13675066 3 12901545758366768877
14123238 8 18335700568016023461
14251717 144 18334293171383463395
15375358 24 17748830730194428448
17834072 33 18201433710053988061
17834076 25 18259706704854465429
17862501 102 18337101272604746506
18186145 218 17894351055808295935
18511873 20 11458426846963548907
190213 19 17561363963673369709
200 152 18273494576519359337
20279233 1 17385730200723698738
20645477 70 18339924814064614150
20871999 31 18059565911229695711
22485316 2 18343862200011291439
22959321 105 18343862208659436653
23402539 116 18412538808330589461
23402655 69 18271808999408545565
23557571 272 16558483988941397105
23559900 14 17986952951222624390
265663 24 18410852161667378419
296302 2 18333453144663379317
300161 21 18411695478902097381
328317 168 18113900489475337243
4990 188 17489318481543593164
5104073 3 18411700967780482395
53428517 58 17847064393317958835
581208 293 18333450932665525154
633830 44 18260552195005149639
6430166 295 11674870100606391351
69090 78 18410008853397276755
77779 3 18343585118638392501

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.31
1.37
0.87
5.82
0.07
0.04
-1.34
-1.05
0.04
0.05
-0.14
0.11
-0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
537.185

>  <PUBCHEM_SHAPE_VOLUME>
168.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
