69351
  -OEChem-10201916003D

 35 34  0     0  0  0  0  0  0999 V2000
   -2.9059    0.4346   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516   -1.6165    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455   -0.3830    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    0.4782    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.4816    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189   -0.3888   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -0.3776    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    0.4452   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.4789   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -0.3941   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -0.2172    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    0.8392   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6577    0.2194    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.0465    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522   -1.0217   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    1.1539   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    1.1035    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    1.1580   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    1.1078    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.0340   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -1.0572    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.0388    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -1.0170   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.1045    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.0606   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    1.1097    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480    1.1278   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181   -0.1558   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.8758   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -0.8163    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322    1.5240    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    1.4535   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7825   -0.3667    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4240    1.0008    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331   -0.4395   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  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 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69351

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
384
172
517
23
108
70
2
241
571
151
18
169
86
540
560
467
14
27
208
3
32
137
593
19
58
573
63
351
10
564
97
396
26
474
374
6
402
359
66
562
349
84
121
261
15
612
211
68
125
73
321
7
579
319
85
340
104
106
389
578
303
52
155
231
251
238
204
252
511
336
113
357
9
189
566
363
293
344
110
17
31
129
242
273
503
413

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.28
2 -0.57
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00010EE700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.3532

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18412263947418885293
12091667 2 18202001032537265669
12714333 28 16271927107930271333
12815109 37 18343302565672382768
13533116 47 17703508784105659046
1420 363 8430315749012514024
14251764 18 18410290319862953211
14251764 46 18410011035213873573
15048467 5 18409448089909035828
15242439 84 17989205967070716970
17834072 8 18272651250932186520
17834076 25 18273214196580006516
187816 3 13542463168309681271
20281389 69 18260545615263211460
20621476 8 18335701611962114838
20645477 56 18408038511469714117
20645477 70 16916514640642676398
20767249 213 18413389843104633028
21130983 4 18260833709100848028
22224240 67 14923945673614465312
23035841 295 9511460022087891005
23218964 4 18410573976572079048
23402539 116 18130782374150126829
23521765 1 18341895190351018564
23559900 14 17988353866569894664
33684 2 18410854352026605928
3545911 37 18411136935342307758
366044 4 18411418406493874347
42788 4 18411136935279075681
4463277 17 18334294271169625188
57583515 80 12463571785758666615
8209 1 18342739615761204980

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
18.26
0.95
0.6
4.75
0.18
0
-3.19
-0.25
-0.3
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.869

> <PUBCHEM_SHAPE_VOLUME>
164.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$