6436546
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
    1.7142   -1.0328   -0.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -0.6570    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    0.8651    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -1.2584   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    1.2880    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -1.7162   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -1.2926   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    2.0014   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -1.7787    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    2.3211   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426    2.5531   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -1.0506    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689   -0.2422   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -1.1312    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -0.9008    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    1.2085    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    1.3470    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    0.9682    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -2.1152   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -0.2808   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -1.9047   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.7133   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -2.8269    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -1.4014    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    3.4061   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    1.9315    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    1.9027   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    2.1921   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    2.2689   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    3.6470   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.6210    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -2.0840    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -0.3034    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   -0.6149   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    0.8098   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  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  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  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>
6436546

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
388
12
29
471
228
188
254
342
224
9
68
7
74
392
196
272
280
100
101
479
66
20
246
42
457
175
6
98
249
115
410
186
363
376
350
472
482
5
146
170
498
304
467
45
323
56
391
398
103
47
61
192
495
11
489
432
138
469
14
13
123
361
46
117
8
25
215
133
209
364
32
281
506
38
85
2
273
15
355
49
143
225
81
24
54
4
312
317
27
177
21
424
300
210
522
307
393
93
227
118
19
48
91
3
26
421
465
31
120
402
62
309

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.14
11 0.14
12 0.28
18 0.15
19 0.15
2 0.14
3 0.14
4 -0.28
5 -0.29
6 -0.29
7 0.14
8 -0.28
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006236C20000000C

>  <PUBCHEM_MMFF94_ENERGY>
11.5498

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18340485672284150306
11132069 177 18343585114512223938
14120999 15 18338498799302194151
14251711 518 18263927635704787722
14614273 12 18196651804576939807
14817 1 11587555369567661465
15775835 57 18269564836194431970
16945 1 18129682819324816323
20871998 184 18194413186075914872
220403 375 17396699783426269003
22112679 90 17488476350173625699
22959321 45 18268445563295532946
23388829 49 18342741848664079602
23402539 116 18272921735373034254
23419403 2 17342049932420689769
2897 32 17835247018436372440
528862 383 18048899664312593571
54338 74 18410847759384110795
59345606 92 18339652216848133492
66348 1 18123479542213994568

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.53
2.97
1.19
3.9
1.67
0.01
-2.04
-0.29
-0.05
-0.69
-0.83
0.2
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
483.554

>  <PUBCHEM_SHAPE_VOLUME>
166.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
