5354899
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -0.5998   -2.0050    0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    2.1167    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    1.5561   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    1.8541    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    1.7508    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113    0.3679    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    1.1336   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    0.0329   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.3618   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -1.4585   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -1.2029    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -1.9100    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   -1.8740   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    3.1973    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.6707    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    2.0474   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    0.5043   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    2.3966   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    2.2649    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    2.8238    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    1.3239    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.0246   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -0.1614    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    1.6743   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    1.3038   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    0.5264   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.4451    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -0.6863   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -0.4901   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -1.6372   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -1.9000   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237   -1.9756    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -1.2083    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433   -2.4542    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.7929   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  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  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  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  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
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354899

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
576
347
585
80
45
529
36
263
435
8
210
535
13
112
664
342
39
4
24
541
116
575
482
328
68
638
306
28
17
628
271
188
345
665
5
318
3
331
592
163
454
84
47
97
373
490
11
545
187
256
143
111
536
120
397
679
550
128
37
56
555
12
237
286
393
192
127
251
660
136
106
376
268
104
49
14
314
57
581
502
330
315
455
6
450
285
360
636
542
41
547
522
640
355
82
630
600
140
58
431
670
175
389
235
138
327
204
88
531
578
443
65
230
95
358
78
568
339

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 -0.29
12 -0.14
13 0.5
33 0.15
34 0.15
35 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 10 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>
0051B5930000015B

>  <PUBCHEM_MMFF94_ENERGY>
11.3729

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11987891 36 18335988570968555608
12596599 1 17845951657760301983
14178342 30 18052246302787770216
14251705 54 18411134714923447475
14251711 518 18341887536825071790
14251717 144 18409724084470430191
14251745 187 18054222408339085769
15757776 16 18334858290458945036
20645477 70 18272928362781443493
21249577 28 18410854317798807827
21249577 43 18265337402911479003
21634736 98 18412830179022674686
23557571 272 17702092586799766515
2748010 2 17762064641146149760
2871803 45 18410854378102637989
2897 32 18409172086536018020
3323516 105 18338515365212522867
58051976 378 18265621064074510020
58999712 38 18408885126780471341
66348 1 18409456881622545416
8199 65 18409729564584936242

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.27
2.85
0.85
4.51
0.06
-0.03
1.49
-1.41
-0.21
0.51
-0.26
0.01
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.979

>  <PUBCHEM_SHAPE_VOLUME>
166.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
