17858
  -OEChem-10091910143D

 37 37  0     1  0  0  0  0  0999 V2000
   -6.3411   -0.2250   -0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176    0.0742    0.4139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9655   -0.6707    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125    0.1329    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964    1.0974   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -0.6184    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    0.2058    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.4686   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.3444    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -0.3833   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    0.3702    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873   -0.3198   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    0.4608   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872    0.1791    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -0.9185   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -1.6216    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    1.1013   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.3484    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    1.3511   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741    1.9072   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930   -1.5760    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -0.8445   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    1.1835   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    0.3976    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -1.4541    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.6431   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    0.5185    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    1.3261   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -0.5423   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -1.3768    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    0.4870    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    1.3811   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -0.4200   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533   -1.3312    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150    1.4681   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    0.5507    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299   -0.0487   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  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 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  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
M  END
> <PUBCHEM_COMPOUND_CID>
17858

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
309
9
566
2
577
528
48
444
186
638
398
52
133
84
649
61
256
41
370
3
6
417
411
172
147
126
120
51
5
39
13
557
397
88
465
17
26
315
67
408
572
450
381
21
451
28
332
113
87
218
368
143
550
530
108
94
122
97
25
344
271
418
47
323
204
425
311
22
317
170
481
585
488
183
214
338
257
191
522
558
205
150
246
227
80
329
583
447
255
46
160
372
334
302

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
14 0.1
19 0.1
2 -0.05
20 0.1
3 0.09
5 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000045C200000001

> <PUBCHEM_MMFF94_ENERGY>
1.1469

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 17988925574262240903
11315181 36 17131835387128357531
12091667 2 18259987085200006699
12714333 28 18334013891340704410
13533116 47 17023172800607670072
14123238 8 15195568996054195899
14123256 10 17418375791826627286
1420 363 9007057976150132424
14251718 22 12679464179116316078
14251764 46 15357697496371452147
14729087 3 18186516596676123821
15048467 5 17822009804559841941
15242439 84 18272368689513334043
15716309 27 9511460021966422217
17834072 8 18202563985983872521
17834076 25 17022621978982450338
18006028 8 16774079570531757008
20281389 69 17458060456697911868
20621476 8 16588301657675344878
20767249 213 18410575097558536800
21130983 4 16081093688550279518
220451 1 15357696405344283866
22224240 67 13984663680984669600
23035841 295 9943806681711395708
23218964 4 18408885135512785298
23402539 116 18409164433057245063
23521765 1 18341895194645933906
23559900 14 17775278408669383906
33532 11 11815628458867791756
33684 2 18272088292583963906
42788 4 18410575088963320977
4463277 17 18187083962172293532
57583515 80 18333452040619297193
8209 1 18410856563940031622

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
20.46
0.85
0.7
9.44
0.06
0
3.11
-2.25
-0.44
-0.05
-0.17
0.02
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.981

> <PUBCHEM_SHAPE_VOLUME>
168.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$