61096
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.2522   -0.2655   -0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    0.3023    1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -1.9987   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -1.2674    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -1.4180    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    0.1966   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -2.1983   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    0.8564    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -1.6036   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    2.3006   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103    0.5949    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    1.9663   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    2.5344   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -1.9753   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -3.0534    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -1.7977   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.3244    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -0.3704   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -1.4389    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.2543   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.7584    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -2.1769   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -3.2469   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257    0.3009    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169    0.8258    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -1.6623    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -2.1763   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    2.8934    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    2.3621   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691    2.7528    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    1.9043   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    2.6281    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    1.9400   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    3.5596   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    2.5446    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  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
 10 28  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
 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>
61096

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
456
6
82
548
14
293
520
563
516
154
85
346
463
115
427
41
50
54
7
337
3
409
2
141
66
217
317
541
31
345
269
206
59
307
21
551
250
351
457
27
165
521
556
12
35
90
17
47
560
65
68
69
45
343
574
428
72
134
8
24
117
273
332
324
96
387
504
132
11
214
242
184
282
469
362
300
374
446
138
596
478
229
552
241

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 13 hydrophobe
1 2 acceptor
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>
0000EEA800000006

>  <PUBCHEM_MMFF94_ENERGY>
2.0002

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410005550524942580
10670039 82 18191034589524997804
11615756 256 18342178808669546864
11715629 250 18411419492640416038
12006461 19 8718833089399330006
13618510 140 18339356353636126644
13897977 13 18408324367524095709
14123255 52 18410853248552320284
14123260 362 17632589244188254754
14957384 54 17825367614439880808
15342168 16 17987246542950527585
15775835 57 18342460339412130546
17834072 32 18339358548401571957
18186145 218 18059297539470639910
20621476 13 18048867499107906684
21652331 79 18409167722696141065
21864079 5 18338792325793418708
23503958 25 18190478081209727308
23590187 138 18272094902322354969
23590187 71 18411696621242111312
27216 239 18334296465887065315
8050 44 18120087291202374821
8199 26 18411135874738528300

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.3
3.16
0.79
5.42
0.76
0.1
5.34
1.2
0.12
-0.53
-0.36
0.04
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.379

>  <PUBCHEM_SHAPE_VOLUME>
163.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
