24513
  -OEChem-09042108203D

 40 39  0     0  0  0  0  0  0999 V2000
   -4.1310   -0.8475   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338    1.3933   -0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    0.0412   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -0.1511    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -0.0676    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.0302    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    0.1200   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -0.2093    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -0.0005    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.0131    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    0.1143   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263    0.0024   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -2.1691   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958    1.7305   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -0.7053   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    1.0257   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.1543    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.5634    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -1.0488    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.6894    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.6696   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.0432   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    1.1033   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.6288   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    0.4783    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -1.2286    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -0.9653    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160    0.7775    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -0.1727    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -0.6744   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341    1.0752   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443    0.7978    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6206   -0.9616    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452    0.0868   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722   -2.7367   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482   -2.1607    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   -2.6650    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028    2.8046   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031    1.5049    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    1.2001   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24513

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
221
289
85
397
36
75
691
28
64
6
142
425
157
226
66
103
43
357
187
209
70
86
469
683
14
12
111
515
372
278
333
169
486
35
4
46
24
364
27
249
356
213
3
329
479
415
631
204
21
92
156
16
315
37
141
207
87
138
51
73
292
266
400
318
272
294
223
2
195
97
306
590
44
314
192
5
140
379
128
288
9
369
255
358
265
20
331
171
468
286
8
40
112
113
18
659
389
282
413
10
130
164
129
446
123
332
366
459
17
498
181
608
394
235
522
384
104
48
416
342
287
96
605
229
133

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.56
13 0.28
14 0.28
2 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00005FC100000001

> <PUBCHEM_MMFF94_ENERGY>
12.6352

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18411141355206540579
11089746 13 17967813877552136236
11315181 36 17704075113670191825
12091667 2 18260552229406878266
13288520 33 18201439211896693975
13533116 47 17676760986844020610
1420 363 16343709850342840006
14251718 22 18273497896882656394
14251731 8 17989487424582799686
14251752 14 18339641149165707056
14251764 46 17022625273269897785
15048467 5 17749390334379226252
15242439 84 17846775200379976017
15501527 16 14707212132244097512
15716309 27 12607404394824467356
17834072 33 18341896333339840020
17834072 8 17917989464519945801
17834076 25 17530967981776855408
19489759 90 18409730668359817969
20281389 69 17095241401998339836
20621476 66 17968661510501507493
20621476 8 17313383379926099902
20645477 56 18411698747873408625
21054139 6 18337105769715554118
21426921 1 18410854378788102075
21709351 56 18412822512205585316
220451 1 18413112745000524530
23081809 10 17894630362158740610
23402539 116 18407758140420969844
23402655 69 18335419028372249217
23559900 14 17917704716878188104
300161 21 18187079529396564634
42788 4 18187087260991812032
49783359 22 12247679357339970428
57583515 80 18186804669233966248
7062679 117 18409167748471641835

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
18.26
1.33
0.88
23.44
0.19
-0.05
-1.31
3.5
-3.4
0.32
-0.2
0.05
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.034

> <PUBCHEM_SHAPE_VOLUME>
179.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$