6438202
  -OEChem-09042103203D

 37 36  0     0  0  0  0  0  0999 V2000
    4.7681    0.5046   -0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    1.7638    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -0.0996   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    0.9339    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    0.3058   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364    0.5194    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -0.7483   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342    1.5724    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -2.0099    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.7802   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -2.0144    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.7131    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.6202    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737    0.7001    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    1.6859   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461   -0.2595   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -1.0590   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    1.1028    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    1.8907   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    1.2354   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    0.5473    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979   -0.4340    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9836    0.3653   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -0.6700   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292    1.7260    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779    1.2580    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166    2.5310    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -1.3032    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -2.9947    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -2.5046   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -2.8490    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -2.2027    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.1747    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -1.4966    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    2.3789   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949    2.1625    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708    1.3932   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  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  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 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  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438202

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
302
4
260
272
207
21
358
498
197
111
8
90
169
456
133
151
47
102
26
423
66
163
418
132
212
504
428
284
10
29
15
2
139
556
371
495
36
291
214
374
471
75
67
81
18
462
3
129
244
6
205
45
122
37
33
329
229
316
448
105
9
80
395
28
331
22
382
68
257
431
23
149
96
547
48
233
287
95
82
338
93
32
46
87
86
351
368
449
202
198
164
40
301

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.29
11 0.14
12 -0.29
13 -0.14
14 0.71
15 0.28
2 -0.57
24 0.15
30 0.15
33 0.15
34 0.15
5 0.14
7 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
4 9 10 11 12 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00623D3A00000001

> <PUBCHEM_MMFF94_ENERGY>
10.0983

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18342177769144938908
10447042 23 9943803387624317784
10670039 82 16415204417192003521
10681291 71 18333729139340831254
10730089 47 8790300241994618249
10753850 27 10663822961797398629
12555020 224 11959727179511312597
12670545 2 13326855522034471620
12895836 83 17632008758094236604
13885169 86 18115315612681203940
1420 369 11314306118438137545
14251751 18 11458724828148938073
14251764 75 17388840844048217884
14341114 328 18410008806795747347
14429115 67 11530752674615542129
17834072 8 14476958982681612359
1798214 20 9007054682189843233
18785283 64 18114737110777778322
20621476 66 18262238936901920364
20621476 91 15502380075507878265
22224240 67 17748828531725047931
23253445 4 17386008343433534989
23532345 42 15285644248719498111
2637199 183 18130785659335929907
3009799 131 14189571932222867350
3014063 24 8358265825755041632
347723 3 16056879109090277806
4990 188 13182437972977911407
5207 123 10663825182427242467
6438161 24 11242263987163755185
6442390 28 17967537890985091410
76465 3 8646771097019589303
8988823 20 11314321563019448582

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
13.14
2.14
1.23
7.65
0.44
-0.17
-11.75
1.87
-1.08
0.36
0.3
0.31
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.704

> <PUBCHEM_SHAPE_VOLUME>
186.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$